pentafluorophenyl 3-methylbenzene-1-sulfonate

• ChemBase ID: 39859
• Molecular Formular: C13H7F5O3S
• Molecular Mass: 338.249896
• Monoisotopic Mass: 338.00360618
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H7F5O3S/c1-6-3-2-4-7(5-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
• InChIKey: HWCYHSIKASUOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 3-methylbenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 3-methylbenzenesulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl 3-methylbenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 3-methylbenzenesulfonate

Database IDs

• CAS Number: 885950-34-5
• MDL Number: MFCD05975125
• PubChem SID: 161003166
• PubChem CID: 2783101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4170027
• LogD (pH = 7.4): 4.4170027
• Log P: 4.4170027
• Molar Refractivity: 67.0636 cm^3
• Polarizability: 25.486868 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

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

Product Information

• Purity: >95%