3-sulfamoylbenzoyl chloride

• ChemBase ID: 123992
• Molecular Formular: C7H6ClNO3S
• Molecular Mass: 219.64544
• Monoisotopic Mass: 218.97569174
• SMILES: S(=O)(=O)(c1cc(C(=O)Cl)ccc1)N
• Canonical SMILES: ClC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H6ClNO3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H,(H2,9,11,12)
• InChIKey: CLICAYDHIJRPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfamoylbenzoyl chloride
• IUPAC Traditional name: 3-sulfamoylbenzoyl chloride
• Synonyms: 3-sulfamoylbenzoyl chloride

Database IDs

• PubChem SID: 162218345
• PubChem CID: 18801883

CALCULATED PROPERTIES

• Acid pKa: 9.901455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77017385
• LogD (pH = 7.4): 0.7689786
• Log P: 0.77018917
• Molar Refractivity: 49.3306 cm^3
• Polarizability: 19.493261 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true