2,2-difluoroethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 11917
• Molecular Formular: C9H10F2O3S
• Molecular Mass: 236.2357064
• Monoisotopic Mass: 236.03187162
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OCC(F)F
• Canonical SMILES: FC(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C9H10F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5,9H,6H2,1H3
• InChIKey: ZUBSOOAAXYCXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2-difluoroethyl 4-methylbenzenesulfonate
• Synonyms: 2,2-Difluoroethyl p-toluenesulfonate; 2,2-Difluoroethyl tosylate; 2,2-Difluoroethyl (4-methylphenyl)sulphonate 97%; 2,2-difluoroethyl 4-methylbenzene-1-sulfonate

Database IDs

• CAS Number: 135206-84-7
• MDL Number: MFCD04038284
• PubChem SID: 160975224
• PubChem CID: 2782312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5118704
• LogD (pH = 7.4): 2.5118704
• Log P: 2.5118704
• Molar Refractivity: 50.7644 cm^3
• Polarizability: 20.232376 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Safety Information

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

Product Information

• Purity: 95%