(4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one

C17H18O3S — CID 802157

IUPAC(4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCC(=O)C[C@@H](c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O3S/c1-13-8-10-16(11-9-13)21(19,20)17(12-14(2)18)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyKCMDMFDSIJMYDK-KRWDZBQOSA-N
MW302.40 g/mol
LogP3.49
Rot. Bonds5

About (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one

(4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (PubChem CID 802157) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
PubChem CID802157
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCC(=O)C[C@@H](c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O3S/c1-13-8-10-16(11-9-13)21(19,20)17(12-14(2)18)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3/t17-/m0/s1
InChIKeyKCMDMFDSIJMYDK-KRWDZBQOSA-N
XLogP3.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
1-(4-Fluorophenyl)-2-(phenylsulfonyl)ethanone
CID 1483401
4-[(3,4-Dimethylphenyl)sulfonyl]-2-butanone
CID 683678
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
(p-Tolylsulphonyl)acetone
CID 79327
4-Methylsulfonylacetophenone
CID 82529

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The IUPAC name of (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (CID 802157) is (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.
What is the SMILES notation for (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The canonical SMILES for (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is CC(=O)C[C@@H](c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The InChIKey is KCMDMFDSIJMYDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-8-10-16(11-9-13)21(19,20)17(12-14(2)18)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
(4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one has a molecular weight of 302.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is sourced from PubChem (CID 802157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).