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

C31H33F3O3S — CID 58291976

IUPAC(3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(C(C)(F)F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H33F3O3S/c1-21(23-9-15-28(32)16-10-23)19-30(35)26-5-3-22(4-6-26)20-38(36,37)29-17-11-25(12-18-29)24-7-13-27(14-8-24)31(2,33)34/h7-18,21-22,26H,3-6,19-20H2,1-2H3/t21-,22?,26?/m0/s1
InChIKeyQEFGLCJLIZPPSH-OKFDZGCWSA-N
MW542.66 g/mol
LogP7.95
Rot. Bonds9

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

(3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 58291976) has the molecular formula C31H33F3O3S and a molecular weight of 542.66 g/mol. Its IUPAC name is (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
PubChem CID58291976
Molecular FormulaC31H33F3O3S
Molecular Weight542.66 g/mol
Exact Mass542.21
IUPAC Name(3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(C(C)(F)F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H33F3O3S/c1-21(23-9-15-28(32)16-10-23)19-30(35)26-5-3-22(4-6-26)20-38(36,37)29-17-11-25(12-18-29)24-7-13-27(14-8-24)31(2,33)34/h7-18,21-22,26H,3-6,19-20H2,1-2H3/t21-,22?,26?/m0/s1
InChIKeyQEFGLCJLIZPPSH-OKFDZGCWSA-N
XLogP7.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
(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
1-(Benzenesulfonyl)-1,3-diphenylpropan-2-one
CID 357758
1,5-Bis(benzenesulfonyl)-1,5-bis(p-tolyl)pentan-3-one
CID 71569884
1,5-Bis(benzenesulfonyl)-1,5-diphenyl-pentan-3-one
CID 71570035
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
1-(4-Biphenylyl)-2-[(4-methylphenyl)sulfonyl]ethanone
CID 1294525
1-[1,1'-Biphenyl]-4-yl-3-[(4-fluorophenyl)sulfonyl]-1-propanone
CID 3429515
1-(1,1'-Biphenyl)-4-YL-3-((4-methylphenyl)sulfonyl)-1-propanone
CID 4417530

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (CID 58291976) is (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is C[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(C(C)(F)F)cc3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is QEFGLCJLIZPPSH-OKFDZGCWSA-N. The full InChI is InChI=1S/C31H33F3O3S/c1-21(23-9-15-28(32)16-10-23)19-30(35)26-5-3-22(4-6-26)20-38(36,37)29-17-11-25(12-18-29)24-7-13-27(14-8-24)31(2,33)34/h7-18,21-22,26H,3-6,19-20H2,1-2H3/t21-,22?,26?/m0/s1.
What are the key properties of (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
(3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 542.66 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58291976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).