Sodium 1-heptanesulfonate monohydrate

C₇H₁₇NaO₄SCAS 207300-90-1220.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₇NaO₄S
Molar mass: 220.26 g/mol
Exact mass: 220.0745 Da
logP: -2.32Crippen estimate
Polar surface area: 88.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 6

Identifiers

CAS number

207300-90-1

SMILES

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

InChIKey

XWZCREJRXRKIRQ-UHFFFAOYSA-M

InChI

InChI=1S/C7H16O3S.Na.H2O/c1-2-3-4-5-6-7-11(8,9)10;;/h2-7H2,1H3,(H,8,9,10);;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-Heptanesulfonic acid sodium salt monohydrate

Work with Sodium 1-heptanesulfonate monohydrate

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 heptanesulfonate22767-50-6Anhydrous

Similar compounds

1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1)207300-91-2100 % similar Sodium Octane-1-sulfonate Hydrate207596-29-0100 % similar Sodium 1-pentanesulfonate hydrate (1:1:1)207605-40-196 % similar Sodium decanesulfonate13419-61-989 % similar Sodium hexadecylsulfonate15015-81-389 % similar Sodium dodecylsulfonate2386-53-089 % similar Sodium hexanesulfonate2832-45-389 % similar Sodium 1-nonanesulfonate35192-74-689 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook