N-(3-bromophenyl)methanesulfonamide

• ChemBase ID: 270416
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(Nc1cc(Br)ccc1)C
• Canonical SMILES: Brc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C7H8BrNO2S/c1-12(10,11)9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
• InChIKey: DCAVLRMJGJXYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-bromophenyl)methanesulfonamide
• Synonyms: N-(3-bromophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD01213915
• PubChem SID: 164326326
• PubChem CID: 798932

CALCULATED PROPERTIES

• Acid pKa: 9.481361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1150974
• LogD (pH = 7.4): 1.111962
• Log P: 1.1151376
• Molar Refractivity: 50.364 cm^3
• Polarizability: 20.411419 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%