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

• ChemBase ID: 280015
• Molecular Formular: C11H16ClNO4S2
• Molecular Mass: 325.83204
• Monoisotopic Mass: 325.02092768
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)S(=O)(=O)Cl)CC
• InChI: InChI=1S/C11H16ClNO4S2/c1-4-13(5-2)19(16,17)11-8-10(18(12,14)15)7-6-9(11)3/h6-8H,4-5H2,1-3H3
• InChIKey: WEGACJCCJHXDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445201
• PubChem SID: 180665546
• PubChem CID: 16228614

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.199969
• LogD (pH = 7.4): 2.199969
• Log P: 2.199969
• Molar Refractivity: 76.7419 cm^3
• Polarizability: 30.875885 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%