N-[(3-bromophenyl)methyl]methanesulfonamide

• ChemBase ID: 285928
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(NCc1cc(Br)ccc1)C
• Canonical SMILES: Brc1cccc(c1)CNS(=O)(=O)C
• InChI: InChI=1S/C8H10BrNO2S/c1-13(11,12)10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
• InChIKey: WWJKDFBCAXJDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07031414
• PubChem SID: 180671459
• PubChem CID: 6464358

CALCULATED PROPERTIES

• Acid pKa: 11.246384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1816516
• LogD (pH = 7.4): 1.1815975
• Log P: 1.1816523
• Molar Refractivity: 55.199 cm^3
• Polarizability: 22.218618 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%