4-(3,4-dimethylphenyl)sulfonylbutan-2-one

C12H16O3S — CID 683678

IUPAC4-(3,4-dimethylphenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O3S/c1-9-4-5-12(8-10(9)2)16(14,15)7-6-11(3)13/h4-5,8H,6-7H2,1-3H3
InChIKeyDSOPGKFNVNVBPT-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.06
Rot. Bonds4

About 4-(3,4-dimethylphenyl)sulfonylbutan-2-one

4-(3,4-dimethylphenyl)sulfonylbutan-2-one (PubChem CID 683678) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonylbutan-2-one
PubChem CID683678
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4-(3,4-dimethylphenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O3S/c1-9-4-5-12(8-10(9)2)16(14,15)7-6-11(3)13/h4-5,8H,6-7H2,1-3H3
InChIKeyDSOPGKFNVNVBPT-UHFFFAOYSA-N
XLogP2.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonylbutan-2-one?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonylbutan-2-one (CID 683678) is 4-(3,4-dimethylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonylbutan-2-one is CC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonylbutan-2-one?
The InChIKey is DSOPGKFNVNVBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-4-5-12(8-10(9)2)16(14,15)7-6-11(3)13/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfonylbutan-2-one?
4-(3,4-dimethylphenyl)sulfonylbutan-2-one has a molecular weight of 240.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 683678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).