chempirical

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C20H12N3NaO7SCAS 1787-61-7461.38 g/mol

Open in Covalent MOL file
O−N+OSO−OOOHNNOHNa+
AzoNitroPhenolSulfonic acid

Properties

Molecular formula
C20H12N3NaO7S
Molar mass
461.38 g/mol
Exact mass
461.0294 Da
logP
4.59Crippen estimate
Polar surface area
162.7 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
4

Identifiers

CAS number
1787-61-7
SMILES
[O-][N+](=O)c1ccc2c(c1)c(S([O-])(=O)=O)cc(O)c2N=Nc1ccc2ccccc2c1O.[Na+]
InChIKey
YUJFCGQWGATJPG-UHFFFAOYSA-N
InChI
InChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,24-25H,(H,28,29,30);

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Names and synonyms

102 names · show all
  • 1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(1-hydroxy-2-naphthalenyl)diazenyl]-7-nitro-, sodium salt (1:1)
  • 1-(1-Hydroxy-2-naphthylazo)-6-nitro-2-naphthol-4-sulfonic acid, sodium salt
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  • C.I. Mordant Black 11, monosodium salt
  • 1-Naphthalenesulfonic acid, 3-hydroxy-4-[(1-hydroxy-2-naphthalenyl)azo]-7-nitro-, monosodium salt
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  • C.I. 14645
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Work with Eriochrome black T

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

C.I. Mordant black 172538-85-460 % similar Nitrazine yellow5423-07-456 % similar Hydroxynaphthol blue63451-35-455 % similar Fast orange3468-63-155 % similar Acid red 881658-56-653 % similar Pigment red 42814-77-953 % similar Acid brown M5850-16-849 % similar 4,5-Dihydroxynaphthalene-3-(4-nitrophenylazo)-2,7-disulfonic acid disodium salt548-80-147 % similar

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

Elsewhere

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