5-nitro-9,10-dioxoanthracene-1-sulfonic acid

C14H7NO7S — CID 6714

IUPAC5-nitro-9,10-dioxoanthracene-1-sulfonic acid
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H7NO7S/c16-13-8-4-2-6-10(23(20,21)22)12(8)14(17)7-3-1-5-9(11(7)13)15(18)19/h1-6H,(H,20,21,22)
InChIKeyJFORTLRWSWJGGI-UHFFFAOYSA-N
MW333.28 g/mol
LogP1.62
Rot. Bonds2

About 5-nitro-9,10-dioxoanthracene-1-sulfonic acid

5-nitro-9,10-dioxoanthracene-1-sulfonic acid (PubChem CID 6714) has the molecular formula C14H7NO7S and a molecular weight of 333.28 g/mol. Its IUPAC name is 5-nitro-9,10-dioxoanthracene-1-sulfonic acid.

Molecular Properties

Compound Name5-nitro-9,10-dioxoanthracene-1-sulfonic acid
PubChem CID6714
Molecular FormulaC14H7NO7S
Molecular Weight333.28 g/mol
Exact Mass332.99
IUPAC Name5-nitro-9,10-dioxoanthracene-1-sulfonic acid
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H7NO7S/c16-13-8-4-2-6-10(23(20,21)22)12(8)14(17)7-3-1-5-9(11(7)13)15(18)19/h1-6H,(H,20,21,22)
InChIKeyJFORTLRWSWJGGI-UHFFFAOYSA-N
XLogP1.62
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 5-nitro-9,10-dioxoanthracene-1-sulfonic acid?
The IUPAC name of 5-nitro-9,10-dioxoanthracene-1-sulfonic acid (CID 6714) is 5-nitro-9,10-dioxoanthracene-1-sulfonic acid.
What is the SMILES notation for 5-nitro-9,10-dioxoanthracene-1-sulfonic acid?
The canonical SMILES for 5-nitro-9,10-dioxoanthracene-1-sulfonic acid is O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc([N+](=O)[O-])c21.
What is the InChIKey of 5-nitro-9,10-dioxoanthracene-1-sulfonic acid?
The InChIKey is JFORTLRWSWJGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO7S/c16-13-8-4-2-6-10(23(20,21)22)12(8)14(17)7-3-1-5-9(11(7)13)15(18)19/h1-6H,(H,20,21,22).
What are the key properties of 5-nitro-9,10-dioxoanthracene-1-sulfonic acid?
5-nitro-9,10-dioxoanthracene-1-sulfonic acid has a molecular weight of 333.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-9,10-dioxoanthracene-1-sulfonic acid is sourced from PubChem (CID 6714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).