N-(2-oxo-2-phenylethyl)methanesulfonamide

• ChemBase ID: 244973
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(NCC(=O)c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-14(12,13)10-7-9(11)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3
• InChIKey: MLZXNAIRHOPDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2-phenylethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-oxo-2-phenylethyl)methanesulfonamide
• Synonyms: N-(2-oxo-2-phenylethyl)methanesulfonamide

Database IDs

• MDL Number: MFCD09962145
• PubChem SID: 164300883
• PubChem CID: 21893541

CALCULATED PROPERTIES

• Acid pKa: 9.648647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07937842
• LogD (pH = 7.4): -0.08151476
• Log P: -0.07935109
• Molar Refractivity: 52.8653 cm^3
• Polarizability: 21.250582 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.639

Product Information

• Purity: 95%