4-methanesulfonamidobenzene-1-sulfonyl chloride

• ChemBase ID: 261841
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: S(=O)(=O)(c1ccc(NS(=O)(=O)C)cc1)Cl
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO4S2/c1-14(10,11)9-6-2-4-7(5-3-6)15(8,12)13/h2-5,9H,1H3
• InChIKey: WHPYBOQWWLLDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methanesulfonamidobenzenesulfonyl chloride
• Synonyms: 4-methanesulfonamidobenzene-1-sulfonyl chloride; 4-[(methylsulfonyl)amino]benzenesulfonyl chloride

Database IDs

• CAS Number: 93345-21-2
• MDL Number: MFCD09048309
• PubChem SID: 164317751
• PubChem CID: 13462038

CALCULATED PROPERTIES

• Acid pKa: 7.8876333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29111558
• LogD (pH = 7.4): 0.1861759
• Log P: 0.292688
• Molar Refractivity: 56.9354 cm^3
• Polarizability: 23.701567 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -1.021

Product Information

• Purity: 95%