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

• ChemBase ID: 284828
• Molecular Formular: C8H10ClNO4S2
• Molecular Mass: 283.7523
• Monoisotopic Mass: 282.97397749
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)Cl)N
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C8H10ClNO4S2/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: XVQYEOWPATUPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502258
• PubChem SID: 180670359
• PubChem CID: 54596106

CALCULATED PROPERTIES

• Acid pKa: 9.300647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5325661
• LogD (pH = 7.4): 0.5278238
• Log P: 0.532627
• Molar Refractivity: 61.6899 cm^3
• Polarizability: 25.50774 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.779

Product Information

• Purity: 95%