N-(propan-2-yl)sulfamoyl chloride

• ChemBase ID: 54196
• Molecular Formular: C3H8ClNO2S
• Molecular Mass: 157.61912
• Monoisotopic Mass: 156.99642718
• SMILES: C(NS(=O)(=O)Cl)(C)C
• Canonical SMILES: CC(NS(=O)(=O)Cl)C
• InChI: InChI=1S/C3H8ClNO2S/c1-3(2)5-8(4,6)7/h3,5H,1-2H3
• InChIKey: AGRDPCWQGGNEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)sulfamoyl chloride
• IUPAC Traditional name: N-isopropylsulfamoyl chloride
• Synonyms: Isopropylsulfamoyl chloride; N-(propan-2-yl)sulfamoyl chloride

Database IDs

• CAS Number: 26118-67-2
• MDL Number: MFCD09753748
• PubChem SID: 162058959
• PubChem CID: 117737

CALCULATED PROPERTIES

• Acid pKa: 9.575941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3459951
• LogD (pH = 7.4): 0.34347087
• Log P: 0.34602737
• Molar Refractivity: 32.942 cm^3
• Polarizability: 13.625355 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.031

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%