4-methanesulfonylbenzamide

• ChemBase ID: 263823
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: S(=O)(=O)(c1ccc(C(=O)N)cc1)C
• Canonical SMILES: NC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H9NO3S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
• InChIKey: LHKNFPQRVQCNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzamide
• IUPAC Traditional name: 4-methanesulfonylbenzamide
• Synonyms: 4-methanesulfonylbenzamide; 4-Methanesulfonyl-benzamide

Database IDs

• CAS Number: 4461-38-5
• MDL Number: MFCD11643166
• PubChem SID: 164319733
• PubChem CID: 15640625

CALCULATED PROPERTIES

• Acid pKa: 13.477254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33580565
• LogD (pH = 7.4): -0.33580503
• Log P: -0.33580536
• Molar Refractivity: 49.14 cm^3
• Polarizability: 19.198154 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -0.422

Product Information

• Purity: 95%; 97%