chempirical

3,3′-Dithiobis[benzoic acid]

C14H10O4S2CAS 1227-49-2306.35 g/mol

Open in Covalent MOL file
OHOSSOHO
Carboxylic acidDisulfide

Properties

Molecular formula
C14H10O4S2
Molar mass
306.35 g/mol
Exact mass
306.0021 Da
Melting point
246 °C
logP
3.88Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Identifiers

CAS number
1227-49-2
SMILES
O=C(O)c1cccc(SSc2cccc(C(=O)O)c2)c1
InChIKey
GFUOAUHUTVPUIJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzoic acid, 3,3′-dithiobis-
  • Benzoic acid, 3,3′-dithiodi-
  • 3,3′-Dithiodibenzoic acid
  • NSC 113997
  • 3,3′-Disulfanediyldibenzoic acid
  • 3-[(3-Carboxyphenyl)disulfanyl]benzoic acid

Work with 3,3′-Dithiobis[benzoic acid]

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Methylthio)benzoic acid825-99-071 % similar Isophthalic acid121-91-569 % similar M-Toluic acid99-04-761 % similar 3-Fluorobenzoic acid455-38-958 % similar 3-Chlorobenzoic acid535-80-858 % similar 3-Bromobenzoic acid585-76-258 % similar 3-Hydroxybenzoic acid99-06-958 % similar 3-Mercaptobenzoic acid4869-59-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,2′-Dithiodibenzoic acid119-80-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook