4-(4-methylphenyl)sulfonylbutan-2-one

C11H14O3S — CID 684064

IUPAC4-(4-methylphenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O3S/c1-9-3-5-11(6-4-9)15(13,14)8-7-10(2)12/h3-6H,7-8H2,1-2H3
InChIKeyPHFAYIXJKFEOBL-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.75
Rot. Bonds4

About 4-(4-methylphenyl)sulfonylbutan-2-one

4-(4-methylphenyl)sulfonylbutan-2-one (PubChem CID 684064) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonylbutan-2-one
PubChem CID684064
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name4-(4-methylphenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O3S/c1-9-3-5-11(6-4-9)15(13,14)8-7-10(2)12/h3-6H,7-8H2,1-2H3
InChIKeyPHFAYIXJKFEOBL-UHFFFAOYSA-N
XLogP1.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonylbutan-2-one?
The IUPAC name of 4-(4-methylphenyl)sulfonylbutan-2-one (CID 684064) is 4-(4-methylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 4-(4-methylphenyl)sulfonylbutan-2-one is CC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonylbutan-2-one?
The InChIKey is PHFAYIXJKFEOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-9-3-5-11(6-4-9)15(13,14)8-7-10(2)12/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfonylbutan-2-one?
4-(4-methylphenyl)sulfonylbutan-2-one has a molecular weight of 226.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 684064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).