CAS 119-80-2|2-[(2-carboxyphenyl)disulfanyl]benzoic acid|benzoic acid, 2,2'-dithiobis-|2,2'-Dithiosalicylic acid 82%|2-Carboxyphenyl disulfide|2,2′-Dithiodibenzoic acid|二硫代水杨酸|二苯二硫二羧酸|...

General Information

Structure

Molecular Formula

C₁₄H₁₀O₄S₂

Molecular Mass

306.3568

Exact Mass

306.0020508

Charge

InChI

InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)

InChIKey

LBEMXJWGHIEXRA-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccccc1SSc1ccccc1C(=O)O

Isomeric Smiles

S(c1c(cccc1)C(=O)O)Sc1c(cccc1)C(=O)O

Calculated Properties

JChem

Acid pKa

2.9036593

H Acceptors

H Donor

LogD (pH = 5.5)

-0.6565893

LogD (pH = 7.4)

-3.0002284

Log P

3.8889108

Molar Refractivity

76.9726

Polarizability

30.714895

Polar Surface Area

74.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-[(2-carboxyphenyl)disulfanyl]benzoic acid

IUPAC Traditional name

benzoic acid, 2,2'-dithiobis- 2-[(2-carboxyphenyl)disulfanyl]benzoic acid

Synonyms

2,2'-Dithiosalicylic acid 82%邻羟基二硫代苯甲酸2-Carboxyphenyl disulfide二硫代水杨酸Dithiosalicylic Acid二苯二硫二羧酸Bis(2-carboxyphenyl) disulfide2,2′-Dithiodibenzoic acid2,2′-二硫代二苯甲酸2,2'-disulfanediyldibenzoic acidbis[2-Carboxyphenyl] disulfide2,2'-DITHIODIBENZOIC ACIDDIPHENYL DISULFIDE-2,2'-DICARBOXYLIC ACID2,2'-二硫代水杨酸2,2'-Dithiodibenzoic acid2,2'-Dithiosalicylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00002465

PubChem SID

2486738316207595124864272

Beilstein Number

2221810

EC Number

204-352-8

CAS Number

119-80-2