butyl cyclopropanesulfonate

• ChemBase ID: 163295
• Molecular Formular: C7H14O3S
• Molecular Mass: 178.24926
• Monoisotopic Mass: 178.06636531
• SMILES: C1CC1S(=O)(=O)OCCCC
• Canonical SMILES: CCCCOS(=O)(=O)C1CC1
• InChI: InChI=1S/C7H14O3S/c1-2-3-6-10-11(8,9)7-4-5-7/h7H,2-6H2,1H3
• InChIKey: VWGWOTXVWXTFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl cyclopropanesulfonate
• IUPAC Traditional name: butyl cyclopropanesulfonate
• Synonyms: Cyclopropanesulfonic Acid Butyl Ester; Butyl Cyclopropanesulfonate

Database IDs

• CAS Number: 83635-12-5
• PubChem SID: 162257430
• PubChem CID: 10464888

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5114292
• LogD (pH = 7.4): 1.5114292
• Log P: 1.5114292
• Molar Refractivity: 42.3462 cm^3
• Polarizability: 17.812374 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil