EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:30789 - 4-sulfobenzoic acid

ChEBI IDCHEBI:30789
ChEBI Name4-sulfobenzoic acid
Stars
DefinitionA sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship.
Secondary ChEBI IDsCHEBI:1936, CHEBI:20477
Last Modified28 July 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC7H6O5S
Net Charge0
Average Mass202.187
Monoisotopic Mass201.99359
SMILESO=C(O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyHWAQOZGATRIYQG-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-sulfobenzoic acid (CHEBI:30789) has functional parent benzoic acid (CHEBI:30746)
4-sulfobenzoic acid (CHEBI:30789) is a sulfobenzoic acid (CHEBI:26825)
4-sulfobenzoic acid (CHEBI:30789) is conjugate acid of 4-sulfobenzoate(1−) (CHEBI:16309)
4-sulfobenzoic acid (CHEBI:30789) is conjugate acid of 4-sulfonatobenzoate(2−) (CHEBI:20476)
Incoming Relation(s)
4-sulfobenzoate(1−) (CHEBI:16309) is conjugate base of 4-sulfobenzoic acid (CHEBI:30789)
4-sulfonatobenzoate(2−) (CHEBI:20476) is conjugate base of 4-sulfobenzoic acid (CHEBI:30789)
IUPAC Name 
4-sulfobenzoic acid
Synonyms  Source
4-sulphobenzoic acidChEBI
HO3S‒C6H4‒COOHChEBI
p-sulfobenzoic acidChemIDplus
para-sulfobenzoic acidChemIDplus
4-Sulfobenzoic acidKEGG COMPOUND
Manual XrefsDatabases
C02236KEGG COMPOUND
Registry NumbersSources
Gmelin:1524793Gmelin
Reaxys:2212420Reaxys
CAS:636-78-2KEGG COMPOUND
CAS:636-78-2ChemIDplus
Citations