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

C₃H₉NaO₄S₃CAS 207233-91-8228.27 g/mol

Open in Covalent MOL file

Sulfonic acid Thiol

Properties

Molecular formula: C₃H₉NaO₄S₃
Molar mass: 228.27 g/mol
Exact mass: 227.9561 Da
logP: -1.10Crippen estimate
Polar surface area: 85.9 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3

Identifiers

CAS number

207233-91-8

SMILES

[O-]S(=O)(=O)CC(S)CS.O.[Na+]

InChIKey

XIIDTTVOHTUJMS-UHFFFAOYSA-N

InChI

InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2

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

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

Elsewhere

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