2-(benzenesulfonyl)-1-phenylbutan-1-one

C16H16O3S — CID 14291501

IUPAC2-(benzenesulfonyl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-2-15(16(17)13-9-5-3-6-10-13)20(18,19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyMMCPZEUWAVKXST-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.12
Rot. Bonds5

About 2-(benzenesulfonyl)-1-phenylbutan-1-one

2-(benzenesulfonyl)-1-phenylbutan-1-one (PubChem CID 14291501) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-phenylbutan-1-one
PubChem CID14291501
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-(benzenesulfonyl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-2-15(16(17)13-9-5-3-6-10-13)20(18,19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyMMCPZEUWAVKXST-UHFFFAOYSA-N
XLogP3.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-phenylbutan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-1-phenylbutan-1-one (CID 14291501) is 2-(benzenesulfonyl)-1-phenylbutan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-phenylbutan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-phenylbutan-1-one?
The InChIKey is MMCPZEUWAVKXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-2-15(16(17)13-9-5-3-6-10-13)20(18,19)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-1-phenylbutan-1-one?
2-(benzenesulfonyl)-1-phenylbutan-1-one has a molecular weight of 288.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-phenylbutan-1-one is sourced from PubChem (CID 14291501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).