3-(methylsulfamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 266088
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO4S2/c1-9-15(12,13)7-4-2-3-6(5-7)14(8,10)11/h2-5,9H,1H3
• InChIKey: WUWKTVQTRMOWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(methylsulfamoyl)benzenesulfonyl chloride
• Synonyms: 3-(methylsulfamoyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09811228
• PubChem SID: 164321998
• PubChem CID: 18071777

CALCULATED PROPERTIES

• Acid pKa: 9.667862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74922955
• LogD (pH = 7.4): 0.74718535
• Log P: 0.74925566
• Molar Refractivity: 57.3068 cm^3
• Polarizability: 23.672785 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -1.051

Product Information

• Purity: 95%