Sodium 1-pentanesulfonate hydrate (1:1:1)

C5H13NaO4SCAS 207605-40-1192.20 g/mol

Open in Covalent MOL file
SO−OOH2ONa+
Sulfonic acid

Properties

Molecular formula
C5H13NaO4S
Molar mass
192.20 g/mol
Exact mass
192.0432 Da
logP
-0.14Crippen estimate
Polar surface area
85.9 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

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
207605-40-1
SMILES
CCCCCS([O-])(=O)=O.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

2 names
  • 1-Pentanesulfonic acid, sodium salt, hydrate (1:1:1)
  • 1-Pentanesulfonic acid, sodium salt, monohydrate

Work with Sodium 1-pentanesulfonate 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.

Sodium pentanesulfonate22767-49-3Anhydrous

Similar compounds

Sodium 1-heptanesulfonate monohydrate207300-90-196 % similar 1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1)207300-91-296 % similar Sodium Octane-1-sulfonate Hydrate207596-29-096 % similar Sodium decanesulfonate13419-61-985 % similar Sodium hexadecylsulfonate15015-81-385 % similar Sodium heptanesulfonate22767-50-685 % similar Sodium dodecylsulfonate2386-53-085 % similar Sodium hexanesulfonate2832-45-385 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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