1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one

C12H15ClO3S — CID 545199

IUPAC1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyXTIUXIMZIKBBSU-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one

1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one (PubChem CID 545199) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
PubChem CID545199
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyXTIUXIMZIKBBSU-UHFFFAOYSA-N
XLogP2.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one (CID 545199) is 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
The InChIKey is XTIUXIMZIKBBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one?
1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one has a molecular weight of 274.77 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 545199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).