1-Propanesulfonic acid, 2,3-dimercapto-, sodium salt, hydrate (1:1:1)

C3H9NaO4S3CAS 207233-91-8228.27 g/mol

Open in Covalent MOL file
O−SOOSHSHH2ONa+
Sulfonic acidThiol

Properties

Molecular formula
C3H9NaO4S3
Molar mass
228.27 g/mol
Exact mass
227.9561 Da
logP
-1.10Crippen estimate
Polar surface area
85.9 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
207233-91-8
SMILES
[O-]S(=O)(=O)CC(S)CS.O.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

1 names
  • 1-Propanesulfonic acid, 2,3-dimercapto-, monosodium salt, monohydrate

Work with 1-Propanesulfonic acid, 2,3-dimercapto-, sodium salt, hydrate (1:1:1)

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Unithiol4076-02-2Anhydrous

Similar compounds

Mesna19767-45-441 % similar Sodium 3-mercapto-1-propanesulfonate17636-10-139 % similar Disodium 1,2-ethanedisulfonate5325-43-939 % similar Disodium methanedisulfonate5799-70-239 % similar Sodium 1-chloro-2-hydroxypropane-3-sulfonate126-83-038 % similar Sodium 1-pentanesulfonate hydrate (1:1:1)207605-40-138 % similar Sodium 1-heptanesulfonate monohydrate207300-90-138 % similar 1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1)207300-91-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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