Sodium 4-methylbenzenesulfonate

C7H7NaO3SCAS 12068-03-0194.18 g/mol

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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

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
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

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.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt

Similar compounds

Sodium benzenesulfonate515-42-459 % similar Sodium p-aminobenzenesulfonate515-74-259 % similar Sodium 4-hydroxybenzenesulfonate825-90-159 % similar Sodium xylenesulfonate1300-72-758 % similar Disodium 2,6-naphthalenedisulfonate1655-45-455 % similar Sodium 2,4-dimethylbenzenesulfonate827-21-455 % similar Disodium 2,7-naphthalenedisulfonate1655-35-253 % similar Sodium P-phenolsulfonate dihydrate10580-19-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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