methyl 2-(chlorosulfonyl)propanoate

• ChemBase ID: 262275
• Molecular Formular: C4H7ClO4S
• Molecular Mass: 186.61398
• Monoisotopic Mass: 185.97535738
• SMILES: S(=O)(=O)(C(C(=O)OC)C)Cl
• Canonical SMILES: COC(=O)C(S(=O)(=O)Cl)C
• InChI: InChI=1S/C4H7ClO4S/c1-3(4(6)9-2)10(5,7)8/h3H,1-2H3
• InChIKey: XRWIOZINKUGCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131128
• PubChem SID: 164318185
• PubChem CID: 12225101

CALCULATED PROPERTIES

• Acid pKa: 10.688222
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45422918
• LogD (pH = 7.4): 0.45400858
• Log P: 0.454232
• Molar Refractivity: 35.8222 cm^3
• Polarizability: 15.221451 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.894

Product Information

• Purity: 95%