Time stamp: Thu Mar 11 08:55:57 2021
4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
558 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
(Previous) Tetramethyl diphosphine disulfide (TMDPDS)
(Back) Elements:
F 1
P 1
O 7
C 7
H 10
S 1
(Z = 2)
(Periodic Table)
(Next) 2,2'-Dithenyl (DTENYL)
The three acidic protons are associated with the phosphonate group, to give a Zwitterionic structure.
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 8.49 9.25 7.92 104.84 110.00 97.37 548.14 1.746 -341.1 calc'd using PM7
PM7: 8.39 9.09 7.89 103.85 111.05 96.88 530.68 1.804 -465.6 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 8.42 8.48 7.82 106.79 106.15 100.78 491.03 1.949 -466.6 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:09:12 |
Feb 23 2021 @ 01:20:47
ARC file |
Feb 23 2021 @ 19:50:12 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
F -0.06601063 +1 -0.0459990 +1 0.0465950 +1
P -7.30819012 +1 1.1833837 +1 4.5058400 +1
F -4.30668621 +1 0.3092677 +1 -0.1395082 +1
O -2.03598905 +1 2.1781291 +1 5.5366303 +1
O -4.45327928 +1 2.7750065 +1 5.6934936 +1
O -3.64577186 +1 0.4992265 +1 6.3209804 +1
O -6.88848878 +1 2.6681798 +1 4.7424530 +1
O -8.24626529 +1 0.7079634 +1 5.6624406 +1
O -8.20107209 +1 1.1456431 +1 3.2353510 +1
C -4.86673322 +1 0.4395053 +1 3.4199539 +1
C -3.73549181 +1 1.1676693 +1 3.8102879 +1
C -2.79548211 +1 1.5673497 +1 2.8569755 +1
C -2.97876804 +1 1.3018425 +1 1.5040362 +1
C -4.10503331 +1 0.5665581 +1 1.1425990 +1
C -5.03107463 +1 0.0961555 +1 2.0724366 +1
C -5.93705591 +1 0.0013889 +1 4.3985142 +1
H -1.88621352 +1 2.1101836 +1 3.1616315 +1
H -2.28290011 +1 1.7049334 +1 0.7613073 +1
H -5.88162290 +1 -0.5001334 +1 1.7332007 +1
H -5.92596971 +1 2.7400659 +1 5.2682080 +1
H -9.11100976 +1 1.3828415 +1 5.6689318 +1
H -7.76465878 +1 1.7267231 +1 2.3452664 +1
H -5.51634869 +1 -0.2005625 +1 5.4425796 +1
H -6.35330655 +1 -1.0166857 +1 4.0937212 +1
S -0.91515553 +1 -1.4381303 +1 -5.5586638 +1
P 2.93600560 +1 -0.9238853 +1 -4.5934597 +1
O -2.33564681 +1 -1.9269339 +1 -5.6225290 +1
O 0.08330481 +1 -2.5130278 +1 -5.7870140 +1
O -0.73567634 +1 -0.2402176 +1 -6.4118150 +1
O 2.51413078 +1 -2.4081192 +1 -4.8292831 +1
O 3.87782075 +1 -0.4525514 +1 -5.7485437 +1
O 3.82494463 +1 -0.8849188 +1 -3.3204078 +1
C 0.49363864 +1 -0.1774210 +1 -3.5130326 +1
C -0.63622994 +1 -0.9081595 +1 -3.9019056 +1
C -1.57587837 +1 -1.3082961 +1 -2.9482970 +1
C -1.39227878 +1 -1.0413053 +1 -1.5958167 +1
C -0.26717645 +1 -0.3032375 +1 -1.2355164 +1
C 0.65700049 +1 0.1692659 +1 -2.1660907 +1
C 1.56459877 +1 0.2588441 +1 -4.4919770 +1
H -2.48495965 +1 -1.8520557 +1 -3.2520470 +1
H -2.08798290 +1 -1.4446923 +1 -0.8531484 +1
H 1.50595510 +1 0.7688078 +1 -1.8280382 +1
H 1.55276670 +1 -2.4789048 +1 -5.3581802 +1
H 4.73999189 +1 -1.1314171 +1 -5.7539319 +1
H 3.38565484 +1 -1.4678505 +1 -2.4319543 +1
H 1.14523681 +1 0.4573201 +1 -5.5368446 +1
H 1.98048858 +1 1.2778694 +1 -4.1898973 +1
O -7.34115221 +1 2.2444330 +1 1.1419450 +1
H -6.84307060 +1 3.0825314 +1 1.3331694 +1
H -8.14026815 +1 2.5618416 +1 0.6358418 +1
O 2.95875495 +1 -1.9869896 +1 -1.2323890 +1
H 2.46380950 +1 -2.8271228 +1 -1.4252550 +1
H 3.75815021 +1 -2.3024365 +1 -0.7250332 +1
S -3.45848028 +1 1.6960807 +1 5.4680094 +1
Tv -8.39046274 +1 0.0784842 +1 0.0785104 +1
Tv 0.99996422 +1 -9.0203603 +1 -0.4210973 +1
Tv 2.79239740 +1 2.5352180 +1 -6.9280381 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR) (PM6-D3H4)
F 0.13848911 +1 0.1647233 +1 -0.2100892 +1
P -7.44718141 +1 1.1124060 +1 4.3356663 +1
F -4.51818210 +1 0.0907519 +1 0.1038729 +1
O -2.09188064 +1 2.0098294 +1 5.6038266 +1
O -4.51987450 +1 2.6725077 +1 5.7637602 +1
O -3.73885591 +1 0.5308608 +1 6.6776927 +1
O -6.83222291 +1 2.6147239 +1 4.4305550 +1
O -8.47209965 +1 0.9729974 +1 5.5906472 +1
O -8.14887117 +1 0.9874801 +1 2.9903520 +1
C -5.01226050 +1 0.2264717 +1 3.6752322 +1
C -3.81706583 +1 0.8682479 +1 4.0494883 +1
C -2.80248756 +1 1.0865443 +1 3.0934335 +1
C -3.00129772 +1 0.7857766 +1 1.7513165 +1
C -4.24827218 +1 0.2642693 +1 1.3906616 +1
C -5.23238658 +1 -0.0734105 +1 2.3189776 +1
C -6.09095145 +1 -0.1029459 +1 4.6441747 +1
H -1.83554371 +1 1.5255016 +1 3.4014299 +1
H -2.23861130 +1 1.0053180 +1 1.0010437 +1
H -6.15836301 +1 -0.5464588 +1 1.9882903 +1
H -6.10566576 +1 2.7877750 +1 5.2242622 +1
H -9.40815436 +1 1.5135150 +1 5.4482659 +1
H -7.76192878 +1 1.8864857 +1 1.8542245 +1
H -5.78723605 +1 -0.0875911 +1 5.7367529 +1
H -6.47555981 +1 -1.1559540 +1 4.4517372 +1
S -0.80497064 +1 -1.2812502 +1 -5.7065597 +1
P 3.06750703 +1 -0.8550253 +1 -4.4424822 +1
O -2.28860889 +1 -1.7525265 +1 -5.7106476 +1
O 0.13909057 +1 -2.4154182 +1 -5.8708123 +1
O -0.64134168 +1 -0.2734890 +1 -6.7841014 +1
O 2.45307339 +1 -2.3576551 +1 -4.5374636 +1
O 4.09177319 +1 -0.7156642 +1 -5.6982339 +1
O 3.76932257 +1 -0.7295909 +1 -3.0972237 +1
C 0.63209396 +1 0.0299060 +1 -3.7816372 +1
C -0.56313437 +1 -0.6115657 +1 -4.1558243 +1
C -1.57793228 +1 -0.8294947 +1 -3.1999198 +1
C -1.37894599 +1 -0.5289769 +1 -1.8577034 +1
C -0.13163914 +1 -0.0080884 +1 -1.4968710 +1
C 0.85226932 +1 0.3297867 +1 -2.4253549 +1
C 1.71054138 +1 0.3595637 +1 -4.7508181 +1
H -2.54502264 +1 -1.2677791 +1 -3.5080234 +1
H -2.14200407 +1 -0.7480677 +1 -1.1076911 +1
H 1.77828508 +1 0.8029960 +1 -2.0947873 +1
H 1.72762501 +1 -2.5306893 +1 -5.3317970 +1
H 5.02711724 +1 -1.2574296 +1 -5.5569586 +1
H 3.38352699 +1 -1.6299614 +1 -1.9614792 +1
H 1.40687587 +1 0.3440104 +1 -5.8433807 +1
H 2.09477952 +1 1.4127872 +1 -4.5585094 +1
O -7.66740059 +1 2.1451925 +1 0.7715407 +1
H -6.71233355 +1 2.7143564 +1 0.6462048 +1
H -8.40523683 +1 2.8873348 +1 0.5775417 +1
O 3.28879735 +1 -1.8886434 +1 -0.8788632 +1
H 2.33344422 +1 -2.4566705 +1 -0.7535805 +1
H 4.02601469 +1 -2.6316217 +1 -0.6845965 +1
S -3.57537432 +1 1.5384227 +1 5.5999157 +1
Tv -8.38258385 +1 0.5332168 +1 -0.5994539 +1
Tv 1.05822558 +1 -8.4143567 +1 0.0071850 +1
Tv 2.83664354 +1 2.6260983 +1 -6.7918243 +1