7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid

C22H12N6O5S — CID 91098572

IUPAC7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid
SMILES[N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cc(-c3ccccc3)c(-c3ccccc3)c2S(=O)(=O)O)C(=O)C1=O
InChIInChI=1S/C22H12N6O5S/c23-27-25-18-17-15(20(29)21(30)19(18)26-28-24)11-14(12-7-3-1-4-8-12)16(22(17)34(31,32)33)13-9-5-2-6-10-13/h1-11H,(H,31,32,33)
InChIKeyYKJHEMVUOMILMR-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.32
Rot. Bonds5

About 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid

7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid (PubChem CID 91098572) has the molecular formula C22H12N6O5S and a molecular weight of 472.44 g/mol. Its IUPAC name is 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid
PubChem CID91098572
Molecular FormulaC22H12N6O5S
Molecular Weight472.44 g/mol
Exact Mass472.06
IUPAC Name7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid
SMILES[N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cc(-c3ccccc3)c(-c3ccccc3)c2S(=O)(=O)O)C(=O)C1=O
InChIInChI=1S/C22H12N6O5S/c23-27-25-18-17-15(20(29)21(30)19(18)26-28-24)11-14(12-7-3-1-4-8-12)16(22(17)34(31,32)33)13-9-5-2-6-10-13/h1-11H,(H,31,32,33)
InChIKeyYKJHEMVUOMILMR-UHFFFAOYSA-N
XLogP5.32
TPSA186.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
CID 21278689
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
3-(7,8-diazido-5,6-dioxonaphthalen-1-yl)sulfonyloxy-5-hydroxybenzoic acid
CID 54003630
3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid
CID 141358216
4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid
CID 87124199
3-azido-4-phenylnaphthalen-1-ol
CID 154962906
1-azido-2-phenylbenzene;formamide
CID 175577237
1-azido-4-bromo-2-phenylbenzene
CID 102165118
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
3-(azidodiazenyl)-2-phenylbenzenesulfonic acid
CID 141442999

Frequently Asked Questions

What is the IUPAC name of 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid?
The IUPAC name of 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid (CID 91098572) is 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid?
The canonical SMILES for 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid is [N-]=[N+]=NC1=C(N=[N+]=[N-])c2c(cc(-c3ccccc3)c(-c3ccccc3)c2S(=O)(=O)O)C(=O)C1=O.
What is the InChIKey of 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid?
The InChIKey is YKJHEMVUOMILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N6O5S/c23-27-25-18-17-15(20(29)21(30)19(18)26-28-24)11-14(12-7-3-1-4-8-12)16(22(17)34(31,32)33)13-9-5-2-6-10-13/h1-11H,(H,31,32,33).
What are the key properties of 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid?
7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid has a molecular weight of 472.44 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diazido-5,6-dioxo-2,3-diphenylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 91098572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).