4-bromo-N-butylbenzene-1-sulfonamide

• ChemBase ID: 89967
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H14BrNO2S/c1-2-3-8-12-15(13,14)10-6-4-9(11)5-7-10/h4-7,12H,2-3,8H2,1H3
• InChIKey: OCBNPAKWHULHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-butylbenzenesulfonamide
• Synonyms: 4-Bromo-N-butylbenzenesulphonamide 98%; 4-BROMO-N-BUTYLBENZENESULPHONAMIDE

Database IDs

• CAS Number: 1984-28-7
• MDL Number: MFCD01215086
• PubChem SID: 162076822
• PubChem CID: 121254

CALCULATED PROPERTIES

• Acid pKa: 9.623087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8955753
• LogD (pH = 7.4): 2.8933098
• Log P: 2.8956044
• Molar Refractivity: 64.609 cm^3
• Polarizability: 25.8098 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%