4-methyl-3-(methylsulfamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 279797
• Molecular Formular: C8H10ClNO4S2
• Molecular Mass: 283.7523
• Monoisotopic Mass: 282.97397749
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1C)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(ccc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H10ClNO4S2/c1-6-3-4-7(15(9,11)12)5-8(6)16(13,14)10-2/h3-5,10H,1-2H3
• InChIKey: JFUYHNKPDDCOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(methylsulfamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-3-(methylsulfamoyl)benzenesulfonyl chloride
• Synonyms: 4-methyl-3-[(methylamino)sulfonyl]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444911
• PubChem SID: 164335707
• PubChem CID: 16228343

CALCULATED PROPERTIES

• Acid pKa: 9.8763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2626609
• LogD (pH = 7.4): 1.2613945
• Log P: 1.2626771
• Molar Refractivity: 62.348 cm^3
• Polarizability: 25.417433 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.552

Product Information

• Purity: 95%