CAS 1171-47-7|4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid|4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid|2,2-Bis(4-carboxyphenyl)hexafluoropropane|4,4...

General Information

Structure

Molecular Formula

C₁₇H₁₀F₆O₄

Molecular Mass

392.2493192

Exact Mass

392.04832812

Charge

InChI

InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)

InChIKey

PHQYMDAUTAXXFZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(=O)O

Isomeric Smiles

c1(C(c2ccc(cc2)C(=O)O)(C(F)(F)F)C(F)(F)F)ccc(cc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.4542246

H Acceptors

H Donor

LogD (pH = 5.5)

1.2062688

LogD (pH = 7.4)

-1.8679025

Log P

4.696126

Molar Refractivity

91.6907

Polarizability

29.103077

Polar Surface Area

74.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

IUPAC Traditional name

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

Synonyms

2,2-Bis(4-carboxyphenyl)hexafluoropropane4,4′-(Hexafluoroisopropylidene)bis(benzoic acid)2,2-双(4-羧基苯基)六氟丙烷2,2-Bis(4-carboxyphenyl)hexafluoropropane4,4'-Hexafluoroisopropylidenebis(benzoic acid)4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acid2,2-Bis(4-carboxyphenyl)hexafluoropropane 98%4,4'-(Perfluoropropane-2,2-diyl)dibenzoic acid

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

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