4-Formylbenzenesulfonic acid

C7H6O4SCAS 5363-54-2186.18 g/mol

Open in Covalent MOL file
OSOOOH
AldehydeSulfonic acid

Properties

Molecular formula
C7H6O4S
Molar mass
186.18 g/mol
Exact mass
185.9987 Da
Melting point
121.5–123 °C
logP
0.75Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number
5363-54-2
SMILES
O=Cc1ccc(S(=O)(=O)O)cc1
InChIKey
XSAOGXMGZVFIIE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)

Weigh it out

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

Names and synonyms

4 names
  • Benzenesulfonic acid, 4-formyl-
  • Benzenesulfonic acid, p-formyl-
  • Benzaldehyde-4-sulfonic acid
  • p-Formylbenzenesulfonic acid

Work with 4-Formylbenzenesulfonic 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

Poly(4-styrenesulfonic acid)28210-41-562 % similar (1,1'-Biphenyl)-4,4'-disulfonic acid5314-37-458 % similar 4-Formyl-1,3-benzenedisulfonic acid88-39-155 % similar 4-Hydroxybenzenesulfonic acid98-67-954 % similar 4-(Methylsulfonyl)benzaldehyde5398-77-653 % similar 1,4-Benzenedicarboxaldehyde623-27-852 % similar Benzenesulfonic acid98-11-352 % similar p-Toluenesulfonic acid104-15-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Thiophenemalonic acid21080-92-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook