chempirical

Sodium 4-methylbenzenesulfonate

C7H7NaO3SCAS 12068-03-0194.18 g/mol

Open in Covalent MOL file
SOOO−Na+
Sulfonic acid

Properties

Molecular formula
C7H7NaO3S
Molar mass
194.18 g/mol
Exact mass
194.0014 Da
logP
-2.10Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
12068-03-0
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
InChIKey
KVCGISUBCHHTDD-UHFFFAOYSA-M
InChI
InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1

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Names and synonyms

3 names
  • Benzenesulfonic acid, methyl-, sodium salt (1:1)
  • Ar-Toluenesulfonic acid, sodium salt
  • Benzenesulfonic acid, methyl-, sodium salt

Work with Sodium 4-methylbenzenesulfonate

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

Sodium P-toluenesulfonate657-84-1100 % similar Silver tosylate16836-95-681 % similar Ferric P-toluenesulfonate77214-82-581 % similar Zinc P-toluenesulfonate hydrate123334-05-472 % similar Tetraethylammonium P-toluenesulfonate733-44-868 % similar Sodium benzenesulfonate515-42-459 % similar Sodium P-aminobenzenesulfonate515-74-259 % similar Sodium 4-hydroxybenzenesulfonate825-90-159 % similar

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

Elsewhere

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