2,2,3,3-tetrafluoropropyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 8058
• Molecular Formular: C10H10F4O3S
• Molecular Mass: 286.2432128
• Monoisotopic Mass: 286.02867806
• SMILES: c1c(ccc(c1)S(=O)(=O)OCC(C(F)F)(F)F)C
• Canonical SMILES: FC(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)F
• InChI: InChI=1S/C10H10F4O3S/c1-7-2-4-8(5-3-7)18(15,16)17-6-10(13,14)9(11)12/h2-5,9H,6H2,1H3
• InChIKey: IMDNPHAMGJIKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropyl 4-methylbenzenesulfonate
• Synonyms: 2,2,3,3-Tetrafluoropropyl tosylate; 2,2,3,3-Tetrafluoropropyl 4-toluenesulphonate; 2,2,3,3-Tetrafluoropropyl p-toluenesulfonate

Database IDs

• CAS Number: 786-31-2
• MDL Number: MFCD00155960
• PubChem SID: 160971365
• PubChem CID: 2060597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2125132
• LogD (pH = 7.4): 3.2125132
• Log P: 3.2125132
• Molar Refractivity: 55.4324 cm^3
• Polarizability: 21.839441 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-16°C
• Boiling Point: 124°C/2mm; 134-136°C/0.5mm
• Flash Point: >110°C
• Density: 1.397
• Refractive Index: 1.4602

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%