Ammonium o-carboxybenzenesulfonate

C7H9NO5SCAS 6939-89-5219.21 g/mol

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NH3OHOSOOHO
Carboxylic acidSulfonic acid

Properties

Molecular formula
C7H9NO5S
Molar mass
219.21 g/mol
Exact mass
219.0201 Da
Melting point
264–266 °C
logP
0.79Crippen estimate
Polar surface area
126.7 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
2

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
6939-89-5
SMILES
N.O=C(O)c1ccccc1S(=O)(=O)O
InChIKey
PJGXSCHDOCZUNR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3

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Names and synonyms

6 names
  • Benzoic acid, 2-sulfo-, ammonium salt (1:1)
  • Benzoic acid, o-sulfo-, S-monoammonium salt
  • Benzoic acid, 2-sulfo-, monoammonium salt
  • Ammonium o-sulfobenzoic acid
  • Ammonium o-sulfobenzoate
  • 2-Sulfobenzoic acid monoammonium salt

Work with Ammonium o-carboxybenzenesulfonate

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.

2-Sulfobenzoic acid632-25-7Free acid

Similar compounds

Ammonium phthalate523-24-061 % similar 2-Methanesulfonylbenzoic acid33963-55-257 % similar 4-Amino-2-sulfobenzoic acid527-76-455 % similar Ammonium salicylate528-94-953 % similar Phthalic acid88-99-352 % similar 9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid82-49-550 % similar 4-Sulfophthalic acid89-08-749 % similar Diphenic acid482-05-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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