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

C29H31FO3S — CID 58292259

IUPAC(3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H31FO3S/c1-21(23-11-15-27(30)16-12-23)19-29(31)26-9-7-22(8-10-26)20-34(32,33)28-17-13-25(14-18-28)24-5-3-2-4-6-24/h2-6,11-18,21-22,26H,7-10,19-20H2,1H3/t21-,22?,26?/m0/s1
InChIKeyOJTYDQMPXQZOPI-OKFDZGCWSA-N
MW478.63 g/mol
LogP6.84
Rot. Bonds8

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

(3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one (PubChem CID 58292259) has the molecular formula C29H31FO3S and a molecular weight of 478.63 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one
PubChem CID58292259
Molecular FormulaC29H31FO3S
Molecular Weight478.63 g/mol
Exact Mass478.20
IUPAC Name(3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H31FO3S/c1-21(23-11-15-27(30)16-12-23)19-29(31)26-9-7-22(8-10-26)20-34(32,33)28-17-13-25(14-18-28)24-5-3-2-4-6-24/h2-6,11-18,21-22,26H,7-10,19-20H2,1H3/t21-,22?,26?/m0/s1
InChIKeyOJTYDQMPXQZOPI-OKFDZGCWSA-N
XLogP6.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one (CID 58292259) is (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one is C[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
The InChIKey is OJTYDQMPXQZOPI-OKFDZGCWSA-N. The full InChI is InChI=1S/C29H31FO3S/c1-21(23-11-15-27(30)16-12-23)19-29(31)26-9-7-22(8-10-26)20-34(32,33)28-17-13-25(14-18-28)24-5-3-2-4-6-24/h2-6,11-18,21-22,26H,7-10,19-20H2,1H3/t21-,22?,26?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
(3S)-3-(4-fluorophenyl)-1-[4-[(4-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one has a molecular weight of 478.63 g/mol, XLogP of 6.84, 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-phenylphenyl)sulfonylmethyl]cyclohexyl]butan-1-one is sourced from PubChem (CID 58292259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).