2-methylsulfonyl-1-phenylethanone

C9H10O3S — CID 19457

IUPAC2-methylsulfonyl-1-phenylethanone
SMILESCS(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyCAUSPZIZBLGLKW-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.91
Rot. Bonds3

About 2-methylsulfonyl-1-phenylethanone

2-methylsulfonyl-1-phenylethanone (PubChem CID 19457) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-methylsulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-phenylethanone
PubChem CID19457
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-methylsulfonyl-1-phenylethanone
SMILESCS(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyCAUSPZIZBLGLKW-UHFFFAOYSA-N
XLogP0.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfonyl-1-phenylethanone with MolForge

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

Launch Full Analysis

Related Compounds

CID 74065
CID 74065
CID 80024
CID 80024
CID 76949
CID 76949
CID 97654
CID 97654
CID 280923
CID 280923
CID 345951
CID 345951
CID 74501
CID 74501
CID 15627039
CID 15627039
CID 1487167
CID 1487167
CID 220376
CID 220376
CID 290218
CID 290218
CID 5225625
CID 5225625

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-phenylethanone?
The IUPAC name of 2-methylsulfonyl-1-phenylethanone (CID 19457) is 2-methylsulfonyl-1-phenylethanone.
What is the SMILES notation for 2-methylsulfonyl-1-phenylethanone?
The canonical SMILES for 2-methylsulfonyl-1-phenylethanone is CS(=O)(=O)CC(=O)c1ccccc1.
What is the InChIKey of 2-methylsulfonyl-1-phenylethanone?
The InChIKey is CAUSPZIZBLGLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 2-methylsulfonyl-1-phenylethanone?
2-methylsulfonyl-1-phenylethanone has a molecular weight of 198.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-phenylethanone is sourced from PubChem (CID 19457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).