pentafluorophenyl naphthalene-1-sulfonate

• ChemBase ID: 40340
• Molecular Formular: C16H7F5O3S
• Molecular Mass: 374.281996
• Monoisotopic Mass: 374.00360618
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c2c(ccc1)cccc2
• Canonical SMILES: Fc1c(OS(=O)(=O)c2cccc3c2cccc3)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H7F5O3S/c17-11-12(18)14(20)16(15(21)13(11)19)24-25(22,23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• InChIKey: CIDVIMWPRARGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl naphthalene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl naphthalene-1-sulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 1-naphthalenesulfonate; 2,3,4,5,6-pentafluorophenyl 1-naphthalenesulphonate

Database IDs

• MDL Number: MFCD05975145
• PubChem SID: 162045103
• PubChem CID: 2783113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8930583
• LogD (pH = 7.4): 4.8930583
• Log P: 4.8930583
• Molar Refractivity: 78.4726 cm^3
• Polarizability: 30.91337 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

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

Product Information

• Purity: >95%