3-(bromomethyl)benzene-1-sulfonamide

• ChemBase ID: 288189
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: O=S(=O)(c1cccc(CBr)c1)N
• Canonical SMILES: BrCc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H8BrNO2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5H2,(H2,9,10,11)
• InChIKey: HWNIOOLFFGHZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(bromomethyl)benzenesulfonamide
• Synonyms: 3-Bromomethylbenzenesulfonamide

Database IDs

• CAS Number: 220798-52-7
• PubChem SID: 180673720
• PubChem CID: 20294541

CALCULATED PROPERTIES

• Acid pKa: 10.188045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3520061
• LogD (pH = 7.4): 1.3513876
• Log P: 1.352014
• Molar Refractivity: 51.0663 cm^3
• Polarizability: 20.292055 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%