chempirical

Sulfoisophthalic acid

C8H6O7SCAS 22326-31-4246.19 g/mol

Open in Covalent MOL file
OHOOOHSOOOH
Carboxylic acidSulfonic acid

Properties

Molecular formula
C8H6O7S
Molar mass
246.19 g/mol
Exact mass
245.9834 Da
Melting point
258 °C
logP
0.33Crippen estimate
Polar surface area
129.0 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
3

Identifiers

CAS number
22326-31-4
SMILES
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
InChIKey
CARJPEPCULYFFP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O7S/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

5 names
  • 1,3-Benzenedicarboxylic acid, 5-sulfo-
  • Isophthalic acid, 5-sulfo-
  • 5-Sulfo-1,3-benzenedicarboxylic acid
  • 5-Sulfoisophthalic acid
  • 3,5-Dicarboxybenzenesulfonic acid

Work with Sulfoisophthalic acid

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 acid6362-79-471 % similar 5-Sulfoisophthalic acid sodium salt7800-91-171 % similar Trimesic acid554-95-060 % similar 5-Sulfosalicylic acid97-05-251 % similar 3-Amino-2-hydroxy-5-sulfobenzoic acid6201-86-151 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-950 % similar 5-Sulfoanthranilic acid3577-63-750 % similar 5-Hydroxyisophthalic acid618-83-750 % similar

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

Same formula

4-Sulfophthalic acid89-08-7

Elsewhere

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