4-methyl-3-sulfamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 254396
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1C)N
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N)S(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO4S2/c1-5-2-3-6(14(8,10)11)4-7(5)15(9,12)13/h2-4H,1H3,(H2,9,12,13)
• InChIKey: NYDUPJCKIICLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-sulfamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-3-sulfamoylbenzenesulfonyl chloride
• Synonyms: 4-methyl-3-sulfamoylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD08445012
• PubChem SID: 164310306
• PubChem CID: 16228434

CALCULATED PROPERTIES

• Acid pKa: 9.917881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0389863
• LogD (pH = 7.4): 1.0378354
• Log P: 1.039001
• Molar Refractivity: 57.4513 cm^3
• Polarizability: 23.604404 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.168

Product Information

• Purity: 95%