(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol

C22H20F2O5S2 — CID 135055116

IUPAC(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20F2O5S2/c23-21-14-8-7-13-19(21)20(15-16-25)22(24,30(26,27)17-9-3-1-4-10-17)31(28,29)18-11-5-2-6-12-18/h1-14,20,25H,15-16H2/t20-/m0/s1
InChIKeyWKGGHIYFFDZBTI-FQEVSTJZSA-N
MW466.53 g/mol
LogP3.86
Rot. Bonds8

About (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol

(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol (PubChem CID 135055116) has the molecular formula C22H20F2O5S2 and a molecular weight of 466.53 g/mol. Its IUPAC name is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol
PubChem CID135055116
Molecular FormulaC22H20F2O5S2
Molecular Weight466.53 g/mol
Exact Mass466.07
IUPAC Name(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20F2O5S2/c23-21-14-8-7-13-19(21)20(15-16-25)22(24,30(26,27)17-9-3-1-4-10-17)31(28,29)18-11-5-2-6-12-18/h1-14,20,25H,15-16H2/t20-/m0/s1
InChIKeyWKGGHIYFFDZBTI-FQEVSTJZSA-N
XLogP3.86
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propan-1-ol
CID 44413654
trans-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propan-1-ol
CID 44413669
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
4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
[(2R)-1,1-bis(benzenesulfonyl)-1-fluoropropan-2-yl]benzene
CID 16748421
(2Z)-2-(5-fluoro-2-{2-(phenylsulfonyl)ethyl}benzyl)but-2-ene-1,4-diol
CID 71662018
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
CID 101483660
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 101483661

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol?
The IUPAC name of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol (CID 135055116) is (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol.
What is the SMILES notation for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol?
The canonical SMILES for (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol is O=S(=O)(c1ccccc1)C(F)([C@@H](CCO)c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol?
The InChIKey is WKGGHIYFFDZBTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F2O5S2/c23-21-14-8-7-13-19(21)20(15-16-25)22(24,30(26,27)17-9-3-1-4-10-17)31(28,29)18-11-5-2-6-12-18/h1-14,20,25H,15-16H2/t20-/m0/s1.
What are the key properties of (3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol?
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol has a molecular weight of 466.53 g/mol, XLogP of 3.86, 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-(2-fluorophenyl)butan-1-ol is sourced from PubChem (CID 135055116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).