5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid

C14H7N3O5S — CID 57356262

IUPAC5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc1n[nH]nc1c2S(=O)(=O)O
InChIInChI=1S/C14H7N3O5S/c18-12-6-3-1-2-4-7(6)13(19)10-8(12)5-9-11(16-17-15-9)14(10)23(20,21)22/h1-5H,(H,15,16,17)(H,20,21,22)
InChIKeyBMCWFJFKTNSKOE-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.98
Rot. Bonds1

About 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid

5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid (PubChem CID 57356262) has the molecular formula C14H7N3O5S and a molecular weight of 329.29 g/mol. Its IUPAC name is 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid.

Molecular Properties

Compound Name5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid
PubChem CID57356262
Molecular FormulaC14H7N3O5S
Molecular Weight329.29 g/mol
Exact Mass329.01
IUPAC Name5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc1n[nH]nc1c2S(=O)(=O)O
InChIInChI=1S/C14H7N3O5S/c18-12-6-3-1-2-4-7(6)13(19)10-8(12)5-9-11(16-17-15-9)14(10)23(20,21)22/h1-5H,(H,15,16,17)(H,20,21,22)
InChIKeyBMCWFJFKTNSKOE-UHFFFAOYSA-N
XLogP0.98
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
2-cyano-9,10-dioxoanthracene-1-sulfonic acid
CID 154160339
sodium;2H-benzotriazole-4-sulfonic acid;hydride;silver
CID 173386436
2-nitrooxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154213660
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
CID 131885764
CID 131885764
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
3-phenyl-2H-benzo[g]isoquinoline-1,5,10-trione
CID 101485547

Frequently Asked Questions

What is the IUPAC name of 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid?
The IUPAC name of 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid (CID 57356262) is 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid.
What is the SMILES notation for 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid?
The canonical SMILES for 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid is O=C1c2ccccc2C(=O)c2c1cc1n[nH]nc1c2S(=O)(=O)O.
What is the InChIKey of 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid?
The InChIKey is BMCWFJFKTNSKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O5S/c18-12-6-3-1-2-4-7(6)13(19)10-8(12)5-9-11(16-17-15-9)14(10)23(20,21)22/h1-5H,(H,15,16,17)(H,20,21,22).
What are the key properties of 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid?
5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid has a molecular weight of 329.29 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dioxo-2H-naphtho[2,3-f]benzotriazole-4-sulfonic acid is sourced from PubChem (CID 57356262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).