8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid

C10H6N2O8S — CID 10226

IUPAC8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)
InChIKeyFCQJEPASRCXVCB-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.61
Rot. Bonds3

About 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid

8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid (PubChem CID 10226) has the molecular formula C10H6N2O8S and a molecular weight of 314.23 g/mol. Its IUPAC name is 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
PubChem CID10226
Molecular FormulaC10H6N2O8S
Molecular Weight314.23 g/mol
Exact Mass313.98
IUPAC Name8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)
InChIKeyFCQJEPASRCXVCB-UHFFFAOYSA-N
XLogP1.61
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid?
The IUPAC name of 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid (CID 10226) is 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid.
What is the SMILES notation for 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid?
The canonical SMILES for 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid is O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O.
What is the InChIKey of 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid?
The InChIKey is FCQJEPASRCXVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20).
What are the key properties of 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid?
8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid has a molecular weight of 314.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid is sourced from PubChem (CID 10226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).