Sodium Octane-1-sulfonate Hydrate

C₈H₁₉NaO₄SCAS 207596-29-0234.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₉NaO₄S
Molar mass: 234.29 g/mol
Exact mass: 234.0902 Da
logP: -1.93Crippen estimate
Polar surface area: 88.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Identifiers

CAS number

207596-29-0

SMILES

CCCCCCCCS(=O)(=O)[O-].O.[Na+]

InChIKey

MBURIAHQXJQKRE-UHFFFAOYSA-M

InChI

InChI=1S/C8H18O3S.Na.H2O/c1-2-3-4-5-6-7-8-12(9,10)11;;/h2-8H2,1H3,(H,9,10,11);;1H2/q;+1;/p-1

Weigh it out

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

Names and synonyms

1 names

1-Octanesulfonic acid, sodium salt, monohydrate

Work with Sodium Octane-1-sulfonate Hydrate

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.

1-Octanesulfonic acid3944-72-7Free acid Sodium octanesulfonate5324-84-5Anhydrous

Similar compounds

Sodium 1-heptanesulfonate monohydrate207300-90-1100 % similar 1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1)207300-91-2100 % similar Sodium 1-pentanesulfonate hydrate (1:1:1)207605-40-196 % similar Sodium decanesulfonate13419-61-989 % similar Sodium hexadecylsulfonate15015-81-389 % similar Sodium heptanesulfonate22767-50-689 % similar Sodium dodecylsulfonate2386-53-089 % similar Sodium hexanesulfonate2832-45-389 % similar

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

Elsewhere

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