2-chloro-5-(diethylsulfamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 269927
• Molecular Formular: C10H13Cl2NO4S2
• Molecular Mass: 346.25052
• Monoisotopic Mass: 344.96630526
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl)CC
• InChI: InChI=1S/C10H13Cl2NO4S2/c1-3-13(4-2)19(16,17)8-5-6-9(11)10(7-8)18(12,14)15/h5-7H,3-4H2,1-2H3
• InChIKey: SKKHYTKNCZQJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(diethylsulfamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-(diethylsulfamoyl)benzenesulfonyl chloride
• Synonyms: 2-chloro-5-(diethylsulfamoyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09738830
• PubChem SID: 164325837
• PubChem CID: 16792033

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2905924
• LogD (pH = 7.4): 2.2905924
• Log P: 2.2905924
• Molar Refractivity: 76.5055 cm^3
• Polarizability: 31.111555 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.136

Product Information

• Purity: 95%