methyl 6-(chlorosulfonyl)hexanoate

• ChemBase ID: 275911
• Molecular Formular: C7H13ClO4S
• Molecular Mass: 228.69372
• Monoisotopic Mass: 228.02230758
• SMILES: S(=O)(=O)(Cl)CCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCS(=O)(=O)Cl
• InChI: InChI=1S/C7H13ClO4S/c1-12-7(9)5-3-2-4-6-13(8,10)11/h2-6H2,1H3
• InChIKey: VAALRKODFRNCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(chlorosulfonyl)hexanoate
• IUPAC Traditional name: methyl 6-(chlorosulfonyl)hexanoate
• Synonyms: methyl 6-(chlorosulfonyl)hexanoate

Database IDs

• MDL Number: MFCD19160570
• PubChem SID: 164331821
• PubChem CID: 54593920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9959006
• LogD (pH = 7.4): 0.9959006
• Log P: 0.9959006
• Molar Refractivity: 49.7371 cm^3
• Polarizability: 20.631622 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.258

Product Information

• Purity: 95%