chempirical

Sodium m-sulfobenzoate

C7H5NaO5SCAS 17625-03-5224.16 g/mol

Open in Covalent MOL file
O−OSOOOHNa+
Carboxylic acidSulfonic acid

Properties

Molecular formula
C7H5NaO5S
Molar mass
224.16 g/mol
Exact mass
223.9755 Da
logP
0.25Crippen estimate
Polar surface area
91.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
17625-03-5
SMILES
[O-]C(=O)c1cccc(S(=O)(=O)O)c1.[Na+]
InChIKey
KSQSZCPPZHCTKA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);

Weigh it out

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

Names and synonyms

11 names
  • Benzoic acid, 3-sulfo-, sodium salt (1:1)
  • Benzoic acid, m-sulfo-, monosodium salt
  • Benzoic acid, 3-sulfo-, monosodium salt
  • Sodium 3-carboxybenzenesulfonate
  • 3-Sulfobenzoic acid sodium salt
  • Monosodium m-sulfobenzoate
  • m-Sulfobenzoic acid monosodium salt
  • Sodium 3-sulfobenzoate
  • Sodium hydrogen 3-sulfobenzoate
  • Monosodium 3-sulfobenzoate
  • Sodium 3-carboxybenzene-1-sulfonate

Work with Sodium m-sulfobenzoate

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

5-Sodiosulfoisophthalic acid6362-79-462 % similar 5-Sulfoisophthalic acid sodium salt7800-91-162 % similar Potassium 4-carboxybenzenesulfonate5399-63-355 % similar Sodium m-fluorobenzoate499-57-054 % similar Sodium benzoate532-32-150 % similar Sodium 3-trifluoromethylbenzoate69226-41-149 % similar Sodium M-nitrobenzoate827-95-248 % similar Metanilic acid121-47-145 % similar

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

Elsewhere

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