(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one

C29H30F2O3S — CID 58291991

IUPAC(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccccc3F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H30F2O3S/c1-20(22-10-14-25(30)15-11-22)18-29(32)24-8-6-21(7-9-24)19-35(33,34)26-16-12-23(13-17-26)27-4-2-3-5-28(27)31/h2-5,10-17,20-21,24H,6-9,18-19H2,1H3/t20-,21?,24?/m0/s1
InChIKeyBYMOOKSDTKZTRW-MFMCRYCZSA-N
MW496.62 g/mol
LogP6.97
Rot. Bonds8

About (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one

(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one (PubChem CID 58291991) has the molecular formula C29H30F2O3S and a molecular weight of 496.62 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
PubChem CID58291991
Molecular FormulaC29H30F2O3S
Molecular Weight496.62 g/mol
Exact Mass496.19
IUPAC Name(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccccc3F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H30F2O3S/c1-20(22-10-14-25(30)15-11-22)18-29(32)24-8-6-21(7-9-24)19-35(33,34)26-16-12-23(13-17-26)27-4-2-3-5-28(27)31/h2-5,10-17,20-21,24H,6-9,18-19H2,1H3/t20-,21?,24?/m0/s1
InChIKeyBYMOOKSDTKZTRW-MFMCRYCZSA-N
XLogP6.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
L-776967
CID 9798392
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 9918457
2-(3,4-Difluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10521660
2-(3-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10830272
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
5-Phenyl-2-[(phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 2768905
2-[(E)-2-(4-Fluoro-phenyl)-vinyl]-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10832104
(E)-3-(4-Fluorophenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934095
(Z)-3-(4-Fluorophenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934096
(5R)-5-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)cyclohex-2-en-1-one
CID 44144019
S-phenyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethanethioate
CID 168289034

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one (CID 58291991) is (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one is C[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccccc3F)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The InChIKey is BYMOOKSDTKZTRW-MFMCRYCZSA-N. The full InChI is InChI=1S/C29H30F2O3S/c1-20(22-10-14-25(30)15-11-22)18-29(32)24-8-6-21(7-9-24)19-35(33,34)26-16-12-23(13-17-26)27-4-2-3-5-28(27)31/h2-5,10-17,20-21,24H,6-9,18-19H2,1H3/t20-,21?,24?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one has a molecular weight of 496.62 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one is sourced from PubChem (CID 58291991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).