4-ethanesulfonamido-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 263557
• Molecular Formular: C9H12ClNO4S2
• Molecular Mass: 297.77888
• Monoisotopic Mass: 296.98962755
• SMILES: S(=O)(=O)(c1c(cc(NS(=O)(=O)CC)cc1)C)Cl
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H12ClNO4S2/c1-3-16(12,13)11-8-4-5-9(7(2)6-8)17(10,14)15/h4-6,11H,3H2,1-2H3
• InChIKey: AVBCZUGVLMGKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethanesulfonamido-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethanesulfonamido-2-methylbenzenesulfonyl chloride
• Synonyms: 4-ethanesulfonamido-2-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09046468
• PubChem SID: 164319467
• PubChem CID: 16774094

CALCULATED PROPERTIES

• Acid pKa: 8.259454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3144377
• LogD (pH = 7.4): 1.2656752
• Log P: 1.3151066
• Molar Refractivity: 66.849 cm^3
• Polarizability: 27.263254 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%