(1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol

C21H21F5O4S — CID 58000304

IUPAC(1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]1(c2cc(F)ccc2F)CC[C@H](O)[C@@H](CCO)C1
InChIInChI=1S/C21H21F5O4S/c22-15-3-6-18(23)17(11-15)20(9-7-19(28)13(12-20)8-10-27)31(29,30)16-4-1-14(2-5-16)21(24,25)26/h1-6,11,13,19,27-28H,7-10,12H2/t13-,19-,20-/m0/s1
InChIKeyQMCKVTOUEJZJIP-MRFFXTKBSA-N
MW464.45 g/mol
LogP4.20
Rot. Bonds5

About (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol

(1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol (PubChem CID 58000304) has the molecular formula C21H21F5O4S and a molecular weight of 464.45 g/mol. Its IUPAC name is (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
PubChem CID58000304
Molecular FormulaC21H21F5O4S
Molecular Weight464.45 g/mol
Exact Mass464.11
IUPAC Name(1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]1(c2cc(F)ccc2F)CC[C@H](O)[C@@H](CCO)C1
InChIInChI=1S/C21H21F5O4S/c22-15-3-6-18(23)17(11-15)20(9-7-19(28)13(12-20)8-10-27)31(29,30)16-4-1-14(2-5-16)21(24,25)26/h1-6,11,13,19,27-28H,7-10,12H2/t13-,19-,20-/m0/s1
InChIKeyQMCKVTOUEJZJIP-MRFFXTKBSA-N
XLogP4.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 101483661
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(2-fluorophenyl)butan-1-ol
CID 135055116
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(3-fluorophenyl)butan-1-ol
CID 176436520
1-(Benzenesulfonyl)-1,1,2,2-tetrafluoro-5-phenylpentan-3-ol
CID 122232699
(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-1-ol
CID 12146297
[4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate
CID 21048951
4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
CID 21963896
2-[4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethanol
CID 21963965
4-(2,5-Difluorophenyl)-4-(4-methylphenyl)sulfonylcyclohexan-1-ol
CID 57849246
[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
CID 58000290

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol?
The IUPAC name of (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol (CID 58000304) is (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol is O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]1(c2cc(F)ccc2F)CC[C@H](O)[C@@H](CCO)C1.
What is the InChIKey of (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol?
The InChIKey is QMCKVTOUEJZJIP-MRFFXTKBSA-N. The full InChI is InChI=1S/C21H21F5O4S/c22-15-3-6-18(23)17(11-15)20(9-7-19(28)13(12-20)8-10-27)31(29,30)16-4-1-14(2-5-16)21(24,25)26/h1-6,11,13,19,27-28H,7-10,12H2/t13-,19-,20-/m0/s1.
What are the key properties of (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol?
(1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol has a molecular weight of 464.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol is sourced from PubChem (CID 58000304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).