3-sulfamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 253431
• Molecular Formular: C6H6ClNO4S2
• Molecular Mass: 255.69914
• Monoisotopic Mass: 254.94267736
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,8,11,12)
• InChIKey: PWSQDFHPBVRXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-sulfamoylbenzenesulfonyl chloride
• Synonyms: 3-(aminosulfonyl)benzenesulfonyl chloride

Database IDs

• CAS Number: 62646-47-3
• MDL Number: MFCD09040502
• PubChem SID: 164309341
• PubChem CID: 13010335

CALCULATED PROPERTIES

• Acid pKa: 9.709677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52555585
• LogD (pH = 7.4): 0.5236988
• Log P: 0.52557963
• Molar Refractivity: 52.4101 cm^3
• Polarizability: 21.86325 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.667

Product Information

• Purity: 95%