chempirical

Ants

C10H7NNa2O9S3CAS 5398-34-5427.32 g/mol

Open in Covalent MOL file
NH2SO−OOSO−OOSOOHONa+Na+
Primary amineSulfonic acid

Properties

Molecular formula
C10H7NNa2O9S3
Molar mass
427.32 g/mol
Exact mass
426.9078 Da
logP
-0.60Crippen estimate
Polar surface area
189.1 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
3

Identifiers

CAS number
5398-34-5
SMILES
Nc1cc(S([O-])(=O)=O)cc2cc(S([O-])(=O)=O)cc(S(=O)(=O)O)c12.[Na+].[Na+]
InChIKey
CLVNIGIUQSLKER-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO9S3.2Na/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;

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Names and synonyms

5 names
  • 1,3,6-Naphthalenetrisulfonic acid, 8-amino-, sodium salt (1:2)
  • 1,3,6-Naphthalenetrisulfonic acid, 8-amino-, disodium salt
  • 8-Amino-1,3,6-naphthalenetrisulfonic acid disodium salt
  • Disodium 8-amino-1,3,6-naphthalenetrisulfonate
  • Disodium 1-aminonaphthalene-3,6,8-trisulfonate

Work with Ants

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

4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid monosodium salt5460-09-370 % similar 2-Aminobenzene-1,4-sulfonic acid monosodium salt24605-36-564 % similar 8-Amino-1,6-naphthalenedisulfonic acid129-91-953 % similar Monopotassium 7-aminonaphthalene-1,3-disulfonate842-15-952 % similar H Acid90-20-050 % similar Direct blue 62602-46-249 % similar Chromotropic acid disodium salt dihydrate5808-22-047 % similar 7-Amino-1,3,6-naphthalenetrisulfonic acid118-03-646 % similar

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

Elsewhere

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