N-(2-methylpropyl)sulfamoyl chloride

• ChemBase ID: 798965
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: O=S(=O)(NCC(C)C)Cl
• Canonical SMILES: CC(CNS(=O)(=O)Cl)C
• InChI: InChI=1S/C4H10ClNO2S/c1-4(2)3-6-9(5,7)8/h4,6H,3H2,1-2H3
• InChIKey: POHNQUDMMNHRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)sulfamoyl chloride
• IUPAC Traditional name: N-(2-methylpropyl)sulfamoyl chloride
• Synonyms: isobutylsulfamoyl chloride

Database IDs

• CAS Number: 26118-68-3

CALCULATED PROPERTIES

• Acid pKa: 9.020586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8168316
• LogD (pH = 7.4): 0.80785114
• Log P: 0.8169476
• Molar Refractivity: 37.5188 cm^3
• Polarizability: 15.433656 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%