3-fluoropropyl methanesulfonate

• ChemBase ID: 100562
• Molecular Formular: C4H9FO3S
• Molecular Mass: 156.1758632
• Monoisotopic Mass: 156.02564337
• SMILES: O(S(=O)(=O)C)CCCF
• Canonical SMILES: FCCCOS(=O)(=O)C
• InChI: InChI=1S/C4H9FO3S/c1-9(6,7)8-4-2-3-5/h2-4H2,1H3
• InChIKey: NCTJTTYHDNOOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropropyl methanesulfonate
• IUPAC Traditional name: 3-fluoropropyl methanesulfonate
• Synonyms: 3-Fluoropropyl methanesulphonate 98%

Database IDs

• CAS Number: 372-04-3
• MDL Number: MFCD01715281
• PubChem SID: 162087782
• PubChem CID: 248388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.32146335
• LogD (pH = 7.4): -0.32146335
• Log P: -0.32146335
• Molar Refractivity: 30.4794 cm^3
• Polarizability: 12.913133 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116°C/15mm

Safety Information

• Storage Warning: Toxic