3-(dimethylsulfamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 254395
• Molecular Formular: C8H10ClNO4S2
• Molecular Mass: 283.7523
• Monoisotopic Mass: 282.97397749
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1cccc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H10ClNO4S2/c1-10(2)16(13,14)8-5-3-4-7(6-8)15(9,11)12/h3-6H,1-2H3
• InChIKey: PERNYULRLSCWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(dimethylsulfamoyl)benzenesulfonyl chloride
• Synonyms: 3-[(dimethylamino)sulfonyl]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444743
• PubChem SID: 164310305
• PubChem CID: 16228181

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.97293174
• LogD (pH = 7.4): 0.97293174
• Log P: 0.97293174
• Molar Refractivity: 62.2035 cm^3
• Polarizability: 25.486412 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.635

Product Information

• Purity: 95%