3-(pentafluorophenoxysulfonyl)benzoic acid

• ChemBase ID: 40346
• Molecular Formular: C13H5F5O5S
• Molecular Mass: 368.232816
• Monoisotopic Mass: 367.97778536
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H5F5O5S/c14-7-8(15)10(17)12(11(18)9(7)16)23-24(21,22)6-3-1-2-5(4-6)13(19)20/h1-4H,(H,19,20)
• InChIKey: IQNWRQIITAZQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluorophenoxysulfonyl)benzoic acid
• IUPAC Traditional name: 3-(pentafluorophenoxysulfonyl)benzoic acid
• Synonyms: 3-[(2,3,4,5,6-Pentafluorophenoxy)sulfonyl]-benzenecarboxylic acid; 3-[(2,3,4,5,6-Pentafluorophenoxy)sulphonyl]benzoic acid; 3-[(2,3,4,5,6-pentafluorophenoxy)sulfonyl]benzenecarboxylic acid

Database IDs

• MDL Number: MFCD05975151
• PubChem SID: 162045109
• PubChem CID: 2783119

CALCULATED PROPERTIES

• Acid pKa: 3.7143614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7762326
• LogD (pH = 7.4): 0.261534
• Log P: 3.5611644
• Molar Refractivity: 69.2786 cm^3
• Polarizability: 26.342058 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

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

Product Information

• Purity: >95%