4-bromo-3-(ethanesulfonyl)benzene-1-sulfonamide

• ChemBase ID: 284825
• Molecular Formular: C8H10BrNO4S2
• Molecular Mass: 328.2033
• Monoisotopic Mass: 326.92346181
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)Br)N
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1Br)S(=O)(=O)N
• InChI: InChI=1S/C8H10BrNO4S2/c1-2-15(11,12)8-5-6(16(10,13)14)3-4-7(8)9/h3-5H,2H2,1H3,(H2,10,13,14)
• InChIKey: IIOMVMRSXBAUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502255
• PubChem SID: 180670356
• PubChem CID: 54596103

CALCULATED PROPERTIES

• Acid pKa: 9.212441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6972603
• LogD (pH = 7.4): 0.6914593
• Log P: 0.69733495
• Molar Refractivity: 64.5079 cm^3
• Polarizability: 26.516268 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.929

Product Information

• Purity: 95%