1-(2-Hydroxy-3-sulfopropyl)pyridinium betaine

C8H11NO4SCAS 3918-73-8217.24 g/mol

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AlcoholSulfonic acid

Properties

Molecular formula
C8H11NO4S
Molar mass
217.24 g/mol
Exact mass
217.0409 Da
logP
-1.12Crippen estimate
Polar surface area
81.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS by 96 ECHA notifiers. Aggregated from 96 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
3918-73-8
SMILES
O=S(=O)([O-])CC(O)C[n+]1ccccc1
InChIKey
RJPRZHQPROLZRW-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO4S/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2

Weigh it out

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

Names and synonyms

8 names
  • Pyridinium, 1-(2-hydroxy-3-sulfopropyl)-, inner salt
  • Pyridinium, 1-(2-hydroxy-3-sulfopropyl)-, hydroxide, inner salt
  • 1-(2-Hydroxy-3-sulfopropyl)pyridinium hydroxide, inner salt
  • Quats 6.2
  • Pyridinium-N-(2-hydroxy)propane-3-sulfonic acid
  • 1-(2-Hydroxy-3-sulfonatopropyl)pyridin-1-ium
  • 2-Hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonate
  • 2-Hydroxy-3-(pyridin-1-ium-1-yl)propane-1-sulfonate

Work with 1-(2-Hydroxy-3-sulfopropyl)pyridinium betaine

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-(1-Pyridinio)-1-propanesulfonate15471-17-746 % similar Sodium 1-chloro-2-hydroxypropane-3-sulfonate126-83-045 % similar 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)102601-34-339 % similar 3-[N,N-Bis(hydroxyethyl)amino]-2-hydroxypropanesulphonic acid sodium salt102783-62-039 % similar 3-[N-Tris(hydroxymethyl)methylamino]-2-hydroxypropanesulfonic acid sodium salt105140-25-838 % similar Mopso sodium salt79803-73-938 % similar Sodium 3-allyloxy-2-hydroxy-1-propanesulfonate52556-42-037 % similar TOOS sodium salt82692-93-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethoxybenzenesulfonamide19116-90-6 2-(1,1-Dimethoxyethyl)thiazole-5-carboxylic acid2168221-63-2 4-Amino-5-methoxy-2-toluenesulfonic acid6471-78-9

Elsewhere

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