4-sulfamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 118763
• Molecular Formular: C6H6ClNO4S2
• Molecular Mass: 255.69914
• Monoisotopic Mass: 254.94267736
• SMILES: S(=O)(=O)(c1ccc(S(=O)(=O)Cl)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO4S2/c7-13(9,10)5-1-3-6(4-2-5)14(8,11)12/h1-4H,(H2,8,11,12)
• InChIKey: LLFQHNCOIPUFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-sulfamoylbenzenesulfonyl chloride
• Synonyms: 4-(aminosulfonyl)benzenesulfonyl chloride

Database IDs

• CAS Number: 46249-41-6
• MDL Number: MFCD07352256
• PubChem SID: 162098522
• PubChem CID: 10956159

CALCULATED PROPERTIES

• Acid pKa: 9.57628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5255473
• LogD (pH = 7.4): 0.5230251
• Log P: 0.52557963
• Molar Refractivity: 52.4101 cm^3
• Polarizability: 21.863873 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -1.667

Product Information

• Purity: 95%; 95+%