CAS 150258-63-2|3-Carboxy-2',4,5'-trihydroxy-trans-stilbene|5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoic acid|5-[(E)-2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid|5-[2-(2,5-dihydrox...

General Information

Structure

Molecular Formula

C₁₅H₁₂O₅

Molecular Mass

272.25278

Exact Mass

272.06847348

Charge

InChI

InChI=1S/C15H12O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h1-8,16-18H,(H,19,20)

InChIKey

AYPFKZQQTSLEJG-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)/C=C/c1ccc(c(c1)C(=O)O)O)O

Isomeric Smiles

OC(=O)c1cc(ccc1O)/C=C/c1c(ccc(c1)O)O

Calculated Properties

JChem

Acid pKa

2.7197816

H Acceptors

H Donor

LogD (pH = 5.5)

1.0001929

LogD (pH = 7.4)

0.20713033

Log P

3.7099738

Molar Refractivity

74.7117

Polarizability

27.668648

Polar Surface Area

97.99

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Carboxy-2',4,5'-trihydroxy-trans-stilbene5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoic acid5-[(E)-2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid5-[2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic Acidtrans-1-(3'-Carboxy-4'-hydroxyphenyl)-2-(2,5-dihydroxyphenyl)ethene

IUPAC Traditional name

5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid 5-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid

IUPAC name

5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid 5-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid

Names and Identifiers

Registration numbers

CAS Number

150258-63-2

MDL Number

MFCD00269945

PubChem SID

162043022