butyl 3-chloropropane-1-sulfonate

• ChemBase ID: 163256
• Molecular Formular: C7H15ClO3S
• Molecular Mass: 214.7102
• Monoisotopic Mass: 214.04304302
• SMILES: S(=O)(=O)(OCCCC)CCCCl
• Canonical SMILES: CCCCOS(=O)(=O)CCCCl
• InChI: InChI=1S/C7H15ClO3S/c1-2-3-6-11-12(9,10)7-4-5-8/h2-7H2,1H3
• InChIKey: MJHBOVFGBJXYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-chloropropane-1-sulfonate
• IUPAC Traditional name: butyl 3-chloropropane-1-sulfonate
• Synonyms: 3-Chloro-1-propanesulfonic Acid Butyl Ester; Butyl 3-Chloropropylsulfonate

Database IDs

• CAS Number: 146475-47-0
• PubChem SID: 162257391
• PubChem CID: 10262706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.618125
• LogD (pH = 7.4): 1.618125
• Log P: 1.618125
• Molar Refractivity: 49.2199 cm^3
• Polarizability: 20.414137 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil