2,6-dichloro-4-sulfamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 279950
• Molecular Formular: C6H4Cl3NO4S2
• Molecular Mass: 324.58926
• Monoisotopic Mass: 322.86473265
• SMILES: S(=O)(=O)(c1c(cc(S(=O)(=O)N)cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1S(=O)(=O)Cl)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H4Cl3NO4S2/c7-4-1-3(16(10,13)14)2-5(8)6(4)15(9,11)12/h1-2H,(H2,10,13,14)
• InChIKey: AXCWWGZGIYAMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-sulfamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-dichloro-4-sulfamoylbenzenesulfonyl chloride
• Synonyms: 4-(aminosulfonyl)-2,6-dichlorobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08445114
• PubChem SID: 164335860
• PubChem CID: 16228534

CALCULATED PROPERTIES

• Acid pKa: 8.281918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7330338
• LogD (pH = 7.4): 1.6865643
• Log P: 1.7336689
• Molar Refractivity: 62.0197 cm^3
• Polarizability: 25.896273 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.092

Product Information

• Purity: 95%