5-Sulfoisophthalic acid sodium salt

C8H5NaO7SCAS 7800-91-1268.17 g/mol

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

Properties

Molecular formula
C8H5NaO7S
Molar mass
268.17 g/mol
Exact mass
267.9654 Da
logP
-0.05Crippen estimate
Polar surface area
129.0 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
3

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
7800-91-1
SMILES
[O-]C(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

3 names
  • 1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt (1:?)
  • Isophthalic acid, 5-sulfo-, sodium salt
  • 1,3-Benzenedicarboxylic acid, 5-sulfo-, sodium salt

Work with 5-Sulfoisophthalic acid sodium salt

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.

Sulfoisophthalic acid22326-31-4Free acid 5-Sodiosulfoisophthalic acid6362-79-4

Similar compounds

Sodium m-sulfobenzoate17625-03-562 % similar Potassium 4-carboxybenzenesulfonate5399-63-349 % similar 4-Sulfophthalic acid89-08-743 % similar Trimesic acid554-95-043 % similar 3-Amino-2-hydroxy-5-sulfobenzoic acid6201-86-141 % similar 5-Sulfosalicylic acid97-05-240 % similar 2-Amino-4-sulfobenzoic acid98-43-140 % similar 5-Sulfoanthranilic acid3577-63-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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