5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid

C23H19N3O8S2 — CID 57063820

IUPAC5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid
SMILESNc1c(Nc2ccccc2S(=O)(=O)O)cc2c(S(=O)(=O)O)ccc(OC(=O)c3ccccc3)c2c1N
InChIInChI=1S/C23H19N3O8S2/c24-21-16(26-15-8-4-5-9-19(15)36(31,32)33)12-14-18(35(28,29)30)11-10-17(20(14)22(21)25)34-23(27)13-6-2-1-3-7-13/h1-12,26H,24-25H2,(H,28,29,30)(H,31,32,33)
InChIKeyCZSZLFIFUKKKEM-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.46
Rot. Bonds6

About 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid

5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid (PubChem CID 57063820) has the molecular formula C23H19N3O8S2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid
PubChem CID57063820
Molecular FormulaC23H19N3O8S2
Molecular Weight529.55 g/mol
Exact Mass529.06
IUPAC Name5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid
SMILESNc1c(Nc2ccccc2S(=O)(=O)O)cc2c(S(=O)(=O)O)ccc(OC(=O)c3ccccc3)c2c1N
InChIInChI=1S/C23H19N3O8S2/c24-21-16(26-15-8-4-5-9-19(15)36(31,32)33)12-14-18(35(28,29)30)11-10-17(20(14)22(21)25)34-23(27)13-6-2-1-3-7-13/h1-12,26H,24-25H2,(H,28,29,30)(H,31,32,33)
InChIKeyCZSZLFIFUKKKEM-UHFFFAOYSA-N
XLogP3.46
TPSA199.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid
CID 154397631
2-(2-methoxyanilino)benzenesulfonic acid
CID 54523549
(4-amino-2,3-difluorophenyl) benzoate
CID 165356744
(2-ethylsulfonylphenyl) benzoate
CID 174700811
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
2-hydrazinylbenzenesulfonic acid;hydrate
CID 87148445
(2-methanehydrazonoylphenyl) benzoate
CID 141428468
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
2-carboxyoxybenzenesulfonic acid
CID 18950115
sodium;5-anilino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173415601

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid?
The IUPAC name of 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid (CID 57063820) is 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid?
The canonical SMILES for 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid is Nc1c(Nc2ccccc2S(=O)(=O)O)cc2c(S(=O)(=O)O)ccc(OC(=O)c3ccccc3)c2c1N.
What is the InChIKey of 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid?
The InChIKey is CZSZLFIFUKKKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O8S2/c24-21-16(26-15-8-4-5-9-19(15)36(31,32)33)12-14-18(35(28,29)30)11-10-17(20(14)22(21)25)34-23(27)13-6-2-1-3-7-13/h1-12,26H,24-25H2,(H,28,29,30)(H,31,32,33).
What are the key properties of 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid?
5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid has a molecular weight of 529.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 57063820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).