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

C17H18O3S — CID 3127843

IUPAC4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCC(=O)CC(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
InChIKeyKCMDMFDSIJMYDK-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.49
Rot. Bonds5

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

4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (PubChem CID 3127843) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
PubChem CID3127843
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCC(=O)CC(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
InChIKeyKCMDMFDSIJMYDK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (CID 3127843) is 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is CC(=O)CC(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The InChIKey is KCMDMFDSIJMYDK-UHFFFAOYSA-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.
What are the key properties of 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
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 4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is sourced from PubChem (CID 3127843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).