4-bromo-N-(3-chloropropyl)benzene-1-sulfonamide

• ChemBase ID: 89969
• Molecular Formular: C9H11BrClNO2S
• Molecular Mass: 312.61114
• Monoisotopic Mass: 310.93823928
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCCCCl
• Canonical SMILES: ClCCCNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrClNO2S/c10-8-2-4-9(5-3-8)15(13,14)12-7-1-6-11/h2-5,12H,1,6-7H2
• InChIKey: RSRQIXOUDJOCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(3-chloropropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(3-chloropropyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-(3-chloropropyl)benzenesulphonamide 98%; 4-BROMO-N-(3-CHLOROPROPYL)BENZENESULPHONAMIDE

Database IDs

• CAS Number: 98768-71-9
• MDL Number: MFCD01215119
• PubChem SID: 162076824
• PubChem CID: 4028559

CALCULATED PROPERTIES

• Acid pKa: 9.422955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.296109
• LogD (pH = 7.4): 2.2925243
• Log P: 2.296155
• Molar Refractivity: 64.9441 cm^3
• Polarizability: 25.924437 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%