ethyl 3-(chlorosulfonyl)propanoate

• ChemBase ID: 44010
• Molecular Formular: C5H9ClO4S
• Molecular Mass: 200.64056
• Monoisotopic Mass: 199.99100745
• SMILES: S(=O)(=O)(CCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CCS(=O)(=O)Cl
• InChI: InChI=1S/C5H9ClO4S/c1-2-10-5(7)3-4-11(6,8)9/h2-4H2,1H3
• InChIKey: JIQDEHYHHKZBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103472-25-9
• MDL Number: MFCD07186267
• PubChem SID: 162048773
• PubChem CID: 4128467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17491001
• LogD (pH = 7.4): 0.17491001
• Log P: 0.17491001
• Molar Refractivity: 40.5287 cm^3
• Polarizability: 17.017637 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): -0.365

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: KEEP COLD, STORED UNDER ARGON
• TSCA Listed: false

Product Information

• Purity: >90%; 85%; 95%