chempirical

3-(1-Pyridinio)-1-propanesulfonate

C8H11NO3SCAS 15471-17-7201.24 g/mol

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Sulfonic acid

Properties

Molecular formula
C8H11NO3S
Molar mass
201.24 g/mol
Exact mass
201.0460 Da
Melting point
272–274 °C
logP
-0.09Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
15471-17-7
SMILES
O=S(=O)([O-])CCC[n+]1ccccc1
InChIKey
REEBJQTUIJTGAL-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Weigh it out

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

Names and synonyms

9 names
  • Pyridinium, 1-(3-sulfopropyl)-, inner salt
  • Pyridinium, 1-(3-sulfopropyl)-, hydroxide, inner salt
  • 1-(3-Sulfopropyl)pyridinium hydroxide, inner salt
  • N-Propylpyridinesulfonic acid betaine
  • 1-Pyridiniumpropane-3-sulfonate
  • 1-(3-Sulfopropyl)pyridinium betaine
  • NDSB 201
  • PPS
  • 3-Pyridin-1-ium-1-ylpropane-1-sulfonate

Work with 3-(1-Pyridinio)-1-propanesulfonate

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-Hydroxy-3-sulfopropyl)pyridinium betaine3918-73-846 % similar Disodium butane-1,4-disulfonate36589-61-445 % similar Butylpyridinium chloride1124-64-738 % similar Sodium 3-mercapto-1-propanesulfonate17636-10-138 % similar Sodium 1-butanesulfonate2386-54-138 % similar Bis(sodium sulfopropyl) disulfide27206-35-538 % similar Disodium 1,2-ethanedisulfonate5325-43-938 % similar Sodium pentanesulfonate22767-49-337 % similar

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

Same formula

2-Amino-4,5-dimethylbenzenesulfonic acid56375-83-8 2-Amino-3,5-dimethylbenzenesulfonic acid88-22-2

Elsewhere

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