methyl 2-(chlorosulfonyl)acetate

• ChemBase ID: 254928
• Molecular Formular: C3H5ClO4S
• Molecular Mass: 172.5874
• Monoisotopic Mass: 171.95970732
• SMILES: S(=O)(=O)(CC(=O)OC)Cl
• Canonical SMILES: COC(=O)CS(=O)(=O)Cl
• InChI: InChI=1S/C3H5ClO4S/c1-8-3(5)2-9(4,6)7/h2H2,1H3
• InChIKey: YBIPZPBGAGTBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chlorosulfonyl)acetate
• IUPAC Traditional name: methyl 2-(chlorosulfonyl)acetate
• Synonyms: methyl (chlorosulfonyl)acetate

Database IDs

• CAS Number: 56146-83-9
• MDL Number: MFCD00075558
• PubChem SID: 164310838
• PubChem CID: 11435213

CALCULATED PROPERTIES

• Acid pKa: 10.1129055
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11454281
• LogD (pH = 7.4): -0.115371436
• Log P: -0.11453224
• Molar Refractivity: 31.3283 cm^3
• Polarizability: 13.433338 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.203

Product Information

• Purity: 95%