chempirical

4-Hydroxy-6-[(3-sulfophenyl)amino]-2-naphthalenesulfonic acid

C16H13NO7S2CAS 25251-42-7395.40 g/mol

Open in Covalent MOL file
OSOHOHNSOOOHHO
PhenolSecondary amineSulfonic acid

Properties

Molecular formula
C16H13NO7S2
Molar mass
395.40 g/mol
Exact mass
395.0133 Da
logP
2.78Crippen estimate
Polar surface area
141.0 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
4

Identifiers

CAS number
25251-42-7
SMILES
O=S(=O)(O)c1cccc(Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c1
InChIKey
LSDXXYNYKPLONE-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)

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

Names and synonyms

5 names
  • 2-Naphthalenesulfonic acid, 4-hydroxy-6-[(3-sulfophenyl)amino]-
  • 1-Naphthol-3-sulfonic acid, 7-m-sulfoanilino-
  • 2-N-Phenylamino-8-hydroxynaphthalene-6,3′-disulfonic acid
  • 1-Hydroxy-7-(m-sulfoanilino)naphthalene-3-sulfonic acid
  • 4-Hydroxy-6-(3-sulfophenylamino)-2-naphthalenesulfonic acid

Work with 4-Hydroxy-6-[(3-sulfophenyl)amino]-2-naphthalenesulfonic 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

Phenyl γ-acid119-19-783 % similar Phenyl J acid119-40-467 % similar Gamma acid90-51-757 % similar 1-Naphthol-3,6-disulfonic acid578-85-856 % similar N-Methyl J acid22346-43-653 % similar 7,7′-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]134-47-451 % similar 8-Hydroxy-1,6-naphthalenedisulfonic acid117-43-148 % similar 5-Amino-1-hydroxy-3-naphthalenesulfonic acid489-78-147 % similar

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

Elsewhere

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