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

• ChemBase ID: 87887
• Molecular Formular: C9H11BrClNO2S
• Molecular Mass: 312.61114
• Monoisotopic Mass: 310.93823928
• SMILES: O=S(=O)(c1cc(ccc1)Br)NCCCCl
• Canonical SMILES: ClCCCNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H11BrClNO2S/c10-8-3-1-4-9(7-8)15(13,14)12-6-2-5-11/h1,3-4,7,12H,2,5-6H2
• InChIKey: INZZPTJKKBQFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(3-chloropropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(3-chloropropyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(3-chloropropyl)benzenesulphonamide 97%

Database IDs

• MDL Number: MFCD09258645
• PubChem SID: 162074927
• PubChem CID: 26966741

CALCULATED PROPERTIES

• Acid pKa: 9.517615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.296118
• LogD (pH = 7.4): 2.2932324
• Log P: 2.296155
• Molar Refractivity: 64.9441 cm^3
• Polarizability: 25.924706 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant