3-fluoropropyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 93872
• Molecular Formular: C10H13FO3S
• Molecular Mass: 232.2718232
• Monoisotopic Mass: 232.0569435
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCCF
• Canonical SMILES: FCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H13FO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3
• InChIKey: PYCKJIAEKJWSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropropyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-fluoropropyl 4-methylbenzenesulfonate
• Synonyms: 3-Fluoroprop-1-yl 4-methylbenzenesulphonate; 3-Fluoroprop-1-yl tosylate; 3-Fluoroprop-1-yl toluene-4-sulphonate

Database IDs

• CAS Number: 312-68-5
• MDL Number: MFCD01658062
• PubChem SID: 162080527
• PubChem CID: 6366774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3064842
• LogD (pH = 7.4): 2.3064842
• Log P: 2.3064842
• Molar Refractivity: 55.6696 cm^3
• Polarizability: 22.209246 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84°C/2mm
• Flash Point: >110°C
• Refractive Index: 1.4183

Safety Information

• Storage Warning: Irritant