4-bromo-N-propylbenzene-1-sulfonamide

• ChemBase ID: 292153
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: O=S(=O)(c1ccc(Br)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H12BrNO2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h3-6,11H,2,7H2,1H3
• InChIKey: CZRKEJQELXKHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-propylbenzenesulfonamide
• Synonyms: 4-Bromo-N-propylbenzenesulfonamide

Database IDs

• CAS Number: 3476-19-5
• MDL Number: MFCD01215072
• PubChem SID: 180677684
• PubChem CID: 77027

CALCULATED PROPERTIES

• Acid pKa: 9.623118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4510067
• LogD (pH = 7.4): 2.4487414
• Log P: 2.4510357
• Molar Refractivity: 60.008 cm^3
• Polarizability: 23.996216 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%