ethyl 4-(chlorosulfonyl)butanoate

• ChemBase ID: 260903
• Molecular Formular: C6H11ClO4S
• Molecular Mass: 214.66714
• Monoisotopic Mass: 214.00665751
• SMILES: S(=O)(=O)(Cl)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCS(=O)(=O)Cl
• InChI: InChI=1S/C6H11ClO4S/c1-2-11-6(8)4-3-5-12(7,9)10/h2-5H2,1H3
• InChIKey: WATIBNFNUAUDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(chlorosulfonyl)butanoate
• IUPAC Traditional name: ethyl 4-(chlorosulfonyl)butanoate
• Synonyms: ethyl 4-(chlorosulfonyl)butanoate

Database IDs

• MDL Number: MFCD10011063
• PubChem SID: 164316813
• PubChem CID: 43142305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46357122
• LogD (pH = 7.4): 0.46357122
• Log P: 0.46357122
• Molar Refractivity: 45.2837 cm^3
• Polarizability: 18.821754 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.055

Product Information

• Purity: 95%