4-bromo-3-(propane-1-sulfonyl)benzene-1-sulfonamide

• ChemBase ID: 284824
• Molecular Formular: C9H12BrNO4S2
• Molecular Mass: 342.22988
• Monoisotopic Mass: 340.93911187
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CCC)c(cc1)Br)N
• Canonical SMILES: CCCS(=O)(=O)c1cc(ccc1Br)S(=O)(=O)N
• InChI: InChI=1S/C9H12BrNO4S2/c1-2-5-16(12,13)9-6-7(17(11,14)15)3-4-8(9)10/h3-4,6H,2,5H2,1H3,(H2,11,14,15)
• InChIKey: BGFQWCAIPCVIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(propane-1-sulfonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-3-(propane-1-sulfonyl)benzenesulfonamide
• Synonyms: 4-bromo-3-(propane-1-sulfonyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD20502254
• PubChem SID: 180670355
• PubChem CID: 54596102

CALCULATED PROPERTIES

• Acid pKa: 9.212266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2197827
• LogD (pH = 7.4): 1.2139794
• Log P: 1.2198573
• Molar Refractivity: 69.0319 cm^3
• Polarizability: 28.316414 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%