methyl 4-(chlorosulfonyl)butanoate

• ChemBase ID: 89623
• Molecular Formular: C5H9ClO4S
• Molecular Mass: 200.64056
• Monoisotopic Mass: 199.99100745
• SMILES: S(=O)(=O)(CCCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCCS(=O)(=O)Cl
• InChI: InChI=1S/C5H9ClO4S/c1-10-5(7)3-2-4-11(6,8)9/h2-4H2,1H3
• InChIKey: JJXNQSGCXYTONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)butanoate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)butanoate
• Synonyms: 3-(Methoxycarbonyl)propane-1-sulphonyl chloride; Methyl 4-(chlorosulphonyl)butyrate; Methyl 4-(chlorosulphonyl)butanoate; Methyl 4-chlorosulfonyl-butanoate; methyl 4-(chlorosulfonyl)butanoate

Database IDs

• CAS Number: 81926-28-5
• MDL Number: MFCD09803016
• PubChem SID: 162076488
• PubChem CID: 10608119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.106763266
• LogD (pH = 7.4): 0.106763266
• Log P: 0.106763266
• Molar Refractivity: 40.5351 cm^3
• Polarizability: 17.017605 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 133°C
• Hydrophobicity(logP): -0.584

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 97%