methyl N-(chlorosulfonyl)carbamate

• ChemBase ID: 245243
• Molecular Formular: C2H4ClNO4S
• Molecular Mass: 173.57546
• Monoisotopic Mass: 172.95495629
• SMILES: S(=O)(=O)(NC(=O)OC)Cl
• Canonical SMILES: COC(=O)NS(=O)(=O)Cl
• InChI: InChI=1S/C2H4ClNO4S/c1-8-2(5)4-9(3,6)7/h1H3,(H,4,5)
• InChIKey: DCGAEWHBJDXIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(chlorosulfonyl)carbamate
• IUPAC Traditional name: methyl N-(chlorosulfonyl)carbamate
• Synonyms: methyl N-(chlorosulfonyl)carbamate

Database IDs

• MDL Number: MFCD00061522
• PubChem SID: 164301153
• PubChem CID: 10702364

CALCULATED PROPERTIES

• Acid pKa: 2.113011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9846954
• LogD (pH = 7.4): -0.98605925
• Log P: -0.043132216
• Molar Refractivity: 30.0674 cm^3
• Polarizability: 12.835312 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -0.869

Product Information

• Purity: 95%