5-Sulfoisophthalic acid sodium salt

C₈H₅NaO₇SCAS 7800-91-1268.17 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfonic 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 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3

Identifiers

CAS number

7800-91-1

SMILES

[O-]C(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.[Na+]

InChIKey

QOOLLUNRNXQIQF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);

Weigh it out

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

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

Similar compounds

Sulfoisophthalic acid22326-31-471 % similar 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 5-Sulfoanthranilic acid3577-63-740 % similar

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

Same formula

5-Sodiosulfoisophthalic acid6362-79-4

Elsewhere

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