methyl 3-(chlorosulfonyl)propanoate

• ChemBase ID: 250036
• Molecular Formular: C4H7ClO4S
• Molecular Mass: 186.61398
• Monoisotopic Mass: 185.97535738
• SMILES: S(=O)(=O)(CCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCS(=O)(=O)Cl
• InChI: InChI=1S/C4H7ClO4S/c1-9-4(6)2-3-10(5,7)8/h2-3H2,1H3
• InChIKey: LWJZGJNMJBUUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)propanoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)propanoate
• Synonyms: methyl 3-(chlorosulfonyl)propanoate

Database IDs

• CAS Number: 15441-07-3
• MDL Number: MFCD07339056
• PubChem SID: 164305946
• PubChem CID: 4962888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18189794
• LogD (pH = 7.4): -0.18189794
• Log P: -0.18189794
• Molar Refractivity: 35.7801 cm^3
• Polarizability: 15.220636 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 870 - 872°C
• Hydrophobicity(logP): -0.894

Product Information

• Purity: 95%