4-phenoxyphenyl 3-(trifluoromethyl)benzene-1-sulfonate

• ChemBase ID: 95507
• Molecular Formular: C19H13F3O4S
• Molecular Mass: 394.3643296
• Monoisotopic Mass: 394.04866456
• SMILES: S(=O)(=O)(c1cccc(c1)C(F)(F)F)Oc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)Oc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H13F3O4S/c20-19(21,22)14-5-4-8-18(13-14)27(23,24)26-17-11-9-16(10-12-17)25-15-6-2-1-3-7-15/h1-13H
• InChIKey: ACYAUWPFLQDDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxyphenyl 3-(trifluoromethyl)benzene-1-sulfonate
• IUPAC Traditional name: 4-phenoxyphenyl 3-(trifluoromethyl)benzenesulfonate
• Synonyms: 4-phenoxyphenyl 3-(trifluoromethyl)benzene-1-sulphonate

Database IDs

• MDL Number: MFCD00829610
• PubChem SID: 162082156
• PubChem CID: 603754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5682073
• LogD (pH = 7.4): 5.5682073
• Log P: 5.5682073
• Molar Refractivity: 93.1549 cm^3
• Polarizability: 36.12567 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false