2-chloro-5-sulfamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 257672
• Molecular Formular: C6H5Cl2NO4S2
• Molecular Mass: 290.1442
• Monoisotopic Mass: 288.90370501
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)N)ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5Cl2NO4S2/c7-5-2-1-4(15(9,12)13)3-6(5)14(8,10)11/h1-3H,(H2,9,12,13)
• InChIKey: IGVWYUALKQYYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-sulfamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-sulfamoylbenzenesulfonyl chloride
• Synonyms: 2-chloro-5-sulfamoylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD01861261
• PubChem SID: 164313582
• PubChem CID: 24702677

CALCULATED PROPERTIES

• Acid pKa: 9.248873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1295557
• LogD (pH = 7.4): 1.1242177
• Log P: 1.1296242
• Molar Refractivity: 57.2149 cm^3
• Polarizability: 23.875654 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.708

Product Information

• Purity: 95%