chempirical

Sodium P-toluenesulfinate

C7H7NaO2SCAS 824-79-3178.18 g/mol

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Properties

Molecular formula
C7H7NaO2S
Molar mass
178.18 g/mol
Exact mass
178.0064 Da
Melting point
above 290 °C (decomposes)
logP
1.19Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
824-79-3
SMILES
Cc1ccc(S([O-])=O)cc1.[Na+]
InChIKey
RGZQXXDYDJKKQA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);

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Names and synonyms

11 names
  • Benzenesulfinic acid, 4-methyl-, sodium salt (1:1)
  • p-Toluenesulfinic acid, sodium salt
  • Benzenesulfinic acid, 4-methyl-, sodium salt
  • Sodium 4-methylbenzenesulfinate
  • Sodium p-tolylsulfinate
  • Sodium 4-toluenesulfinate
  • Sodium p-methylbenzenesulfinate
  • 4-Methylbenzenesulfinic acid sodium salt
  • NSC 4871
  • NSC 9077
  • Sodium p-toluenesulfinite

Reactions

Work with Sodium P-toluenesulfinate

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

Zinc 4-methylbenzenesulfinate24345-02-678 % similar Sodium benzenesulfinate873-55-261 % similar Sodium p-chlorobenzenesulfinate14752-66-060 % similar Sodium p-fluorobenzenesulfinate824-80-660 % similar 1,1′-Sulfinylbis[4-methylbenzene]1774-35-250 % similar Zinc benzenesulfinate24308-84-745 % similar Sodium 4-methylbenzenesulfonate12068-03-042 % similar Sodium P-toluenesulfonate657-84-142 % similar

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

Elsewhere

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