2-formyl-4-nitrophenyl 3,5-bis(trifluoromethyl)benzene-1-sulfonate

• ChemBase ID: 95287
• Molecular Formular: C15H7F6NO6S
• Molecular Mass: 443.2745992
• Monoisotopic Mass: 442.98982727
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Oc1ccc(cc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1OS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H7F6NO6S/c16-14(17,18)9-4-10(15(19,20)21)6-12(5-9)29(26,27)28-13-2-1-11(22(24)25)3-8(13)7-23/h1-7H
• InChIKey: POHZNUJQTFHRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-4-nitrophenyl 3,5-bis(trifluoromethyl)benzene-1-sulfonate
• IUPAC Traditional name: 2-formyl-4-nitrophenyl 3,5-bis(trifluoromethyl)benzenesulfonate
• Synonyms: 2-formyl-4-nitrophenyl 3,5-di(trifluoromethyl)benzene-1-sulphonate

Database IDs

• MDL Number: MFCD00107046
• PubChem SID: 162081937
• PubChem CID: 2779507

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.598255
• LogD (pH = 7.4): 4.598255
• Log P: 4.598255
• Molar Refractivity: 86.7965 cm^3
• Polarizability: 31.564259 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true