chempirical

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

Identifiers

CAS number
207605-40-1
SMILES
CCCCCS([O-])(=O)=O.O.[Na+]
InChIKey
YIPQMWQDUUCXLX-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2

Weigh it out

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

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

Similar compounds

1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1)207300-91-296 % similar Sodium pentanesulfonate22767-49-388 % 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 Sodium 1-nonanesulfonate35192-74-685 % similar

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

Elsewhere

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