methyl 2-(pentafluorophenoxysulfonyl)benzoate

• ChemBase ID: 40338
• Molecular Formular: C14H7F5O5S
• Molecular Mass: 382.259396
• Monoisotopic Mass: 381.99343542
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H7F5O5S/c1-23-14(20)6-4-2-3-5-7(6)25(21,22)24-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3
• InChIKey: DJNFRUSKGQGIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pentafluorophenoxysulfonyl)benzoate
• IUPAC Traditional name: methyl 2-(pentafluorophenoxysulfonyl)benzoate
• Synonyms: Methyl 2-[(2,3,4,5,6-pentafluorophenoxy)sulfonyl]-benzenecarboxylate; methyl 2-[(2,3,4,5,6-pentafluorophenoxy)sulfonyl]benzenecarboxylate; Methyl 2-[(2,3,4,5,6-pentafluorophenoxy)sulphonyl]benzenecarboxylate

Database IDs

• MDL Number: MFCD05975143
• PubChem SID: 162045101
• PubChem CID: 2782925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9070582
• LogD (pH = 7.4): 3.9070582
• Log P: 3.9070582
• Molar Refractivity: 74.0477 cm^3
• Polarizability: 28.327091 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

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

Product Information

• Purity: >95%