3-(dimethylsulfamoyl)-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 279888
• Molecular Formular: C9H12ClNO4S2
• Molecular Mass: 297.77888
• Monoisotopic Mass: 296.98962755
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1C)N(C)C
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H12ClNO4S2/c1-7-4-5-8(16(10,12)13)6-9(7)17(14,15)11(2)3/h4-6H,1-3H3
• InChIKey: GELIXFGMGJVILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-4-methylbenzenesulfonyl chloride
• Synonyms: 3-[(dimethylamino)sulfonyl]-4-methylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08445031
• PubChem SID: 164335798
• PubChem CID: 16228455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4863532
• LogD (pH = 7.4): 1.4863532
• Log P: 1.4863532
• Molar Refractivity: 67.2447 cm^3
• Polarizability: 27.233978 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.136

Product Information

• Purity: 95%