N-(3-methylbutyl)sulfamoyl chloride

• ChemBase ID: 798971
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: O=S(=O)(NCCC(C)C)Cl
• Canonical SMILES: CC(CCNS(=O)(=O)Cl)C
• InChI: InChI=1S/C5H12ClNO2S/c1-5(2)3-4-7-10(6,8)9/h5,7H,3-4H2,1-2H3
• InChIKey: XUXITXYMKNNMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)sulfamoyl chloride
• IUPAC Traditional name: N-(3-methylbutyl)sulfamoyl chloride
• Synonyms: isopentylsulfamoyl chloride

CALCULATED PROPERTIES

• Acid pKa: 8.946411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.183425
• LogD (pH = 7.4): 1.1727982
• Log P: 1.1835625
• Molar Refractivity: 42.1968 cm^3
• Polarizability: 17.24831 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%