4-(diethylsulfamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 251135
• Molecular Formular: C10H14ClNO4S2
• Molecular Mass: 311.80546
• Monoisotopic Mass: 311.00527761
• SMILES: S(=O)(=O)(c1ccc(S(=O)(=O)Cl)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)Cl)CC
• InChI: InChI=1S/C10H14ClNO4S2/c1-3-12(4-2)18(15,16)10-7-5-9(6-8-10)17(11,13)14/h5-8H,3-4H2,1-2H3
• InChIKey: RTTMYWGQXRVHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylsulfamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(diethylsulfamoyl)benzenesulfonyl chloride
• Synonyms: 4-[(diethylamino)sulfonyl]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD05267699
• PubChem SID: 164307045
• PubChem CID: 4211313

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6865476
• LogD (pH = 7.4): 1.6865476
• Log P: 1.6865476
• Molar Refractivity: 71.7007 cm^3
• Polarizability: 29.124432 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%