chempirical

4-Pyridineethanesulfonic acid

C7H9NO3SCAS 53054-76-5187.21 g/mol

Open in Covalent MOL file
OSOOHN
Sulfonic acid

Properties

Molecular formula
C7H9NO3S
Molar mass
187.21 g/mol
Exact mass
187.0303 Da
logP
0.51Crippen estimate
Polar surface area
67.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
53054-76-5
SMILES
O=S(=O)(O)CCc1ccncc1
InChIKey
RGIIAYDCZSXHGL-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)

Weigh it out

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

Names and synonyms

8 names
  • 2-(4-Pyridyl)ethanesulfonic acid
  • 4-Pyridylethylsulfonic acid
  • 4-(2-Sulfoethyl)pyridine
  • γ-(2-Sulfoethyl)pyridine
  • NSC 87853
  • 2-Pyridin-1-ium-4-ylethanesulfonate
  • 2-(Pyridin-4-yl)-ethanesulfonic acid
  • 2-(Pyridin-4-yl)ethane-1-sulfonic acid

Work with 4-Pyridineethanesulfonic 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

1,2-Bis(4-pyridyl)ethane4916-57-848 % similar 4-Pyridineethanol5344-27-445 % similar 1,3-Bis(4′-pyridyl)propane17252-51-644 % similar Ethanedisulfonic acid110-04-344 % similar 4-Pyridinepropanol2629-72-342 % similar 4-Pyridinemethanol586-95-841 % similar 1,3-Propanedisulfonic acid21668-77-941 % similar 1,4-Butanedisulfonic acid27665-39-041 % similar

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

Same formula

4-Methoxybenzenesulfonamide1129-26-6 5-Amino-2-methylbenzenesulfonic acid118-88-7 3-Amino-4-methylbenzenesulfonic acid618-03-1 2-Pyridineethanesulfonic acid68922-18-9 2-Amino-5-methylbenzenesulfonic acid88-44-8 2-Amino-4-(methylsulfonyl)phenol98-30-6 4-Amino-3-methylbenzenesulfonic acid98-33-9

Elsewhere

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