(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol

C23H20F4O5S2 — CID 101483661

IUPAC(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F4O5S2/c24-22(25,26)18-13-11-17(12-14-18)21(15-16-28)23(27,33(29,30)19-7-3-1-4-8-19)34(31,32)20-9-5-2-6-10-20/h1-14,21,28H,15-16H2/t21-/m0/s1
InChIKeyKFPZSNJXUZNTTD-NRFANRHFSA-N
MW516.53 g/mol
LogP4.74
Rot. Bonds8

About (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 101483661) has the molecular formula C23H20F4O5S2 and a molecular weight of 516.53 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID101483661
Molecular FormulaC23H20F4O5S2
Molecular Weight516.53 g/mol
Exact Mass516.07
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F4O5S2/c24-22(25,26)18-13-11-17(12-14-18)21(15-16-28)23(27,33(29,30)19-7-3-1-4-8-19)34(31,32)20-9-5-2-6-10-20/h1-14,21,28H,15-16H2/t21-/m0/s1
InChIKeyKFPZSNJXUZNTTD-NRFANRHFSA-N
XLogP4.74
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
CID 101483660
2,2-Bis(benzenesulfonyl)-2-fluoro-1-(4-methylphenyl)ethanol
CID 101783921
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
(2R,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134960853
(2R,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961152
(2S,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961153
(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961280
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol
CID 135055116

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol (CID 101483661) is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol is O=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is KFPZSNJXUZNTTD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20F4O5S2/c24-22(25,26)18-13-11-17(12-14-18)21(15-16-28)23(27,33(29,30)19-7-3-1-4-8-19)34(31,32)20-9-5-2-6-10-20/h1-14,21,28H,15-16H2/t21-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol?
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 516.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 101483661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).