3-bromo-N,N,5-trimethylbenzene-1-sulfonamide

• ChemBase ID: 290973
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: O=S(=O)(c1cc(C)cc(Br)c1)N(C)C
• Canonical SMILES: Cc1cc(Br)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H12BrNO2S/c1-7-4-8(10)6-9(5-7)14(12,13)11(2)3/h4-6H,1-3H3
• InChIKey: SHWGLGYUOLHVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N,5-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N,N,5-trimethylbenzenesulfonamide
• Synonyms: 3-Bromo-N,N,5-trimethylbenzenesulfonamide

Database IDs

• CAS Number: 1020252-92-9
• PubChem SID: 180676504
• PubChem CID: 46738695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3088028
• LogD (pH = 7.4): 2.3088028
• Log P: 2.3088028
• Molar Refractivity: 60.6733 cm^3
• Polarizability: 23.926342 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%