5-nitro-9,10-dioxoanthracene-2-sulfonic acid

C14H7NO7S — CID 22984

IUPAC5-nitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C14H7NO7S/c16-13-9-2-1-3-11(15(18)19)12(9)14(17)8-5-4-7(6-10(8)13)23(20,21)22/h1-6H,(H,20,21,22)
InChIKeyCAOPOEWNJFGVEK-UHFFFAOYSA-N
MW333.28 g/mol
LogP1.62
Rot. Bonds2

About 5-nitro-9,10-dioxoanthracene-2-sulfonic acid

5-nitro-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 22984) has the molecular formula C14H7NO7S and a molecular weight of 333.28 g/mol. Its IUPAC name is 5-nitro-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name5-nitro-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID22984
Molecular FormulaC14H7NO7S
Molecular Weight333.28 g/mol
Exact Mass332.99
IUPAC Name5-nitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C14H7NO7S/c16-13-9-2-1-3-11(15(18)19)12(9)14(17)8-5-4-7(6-10(8)13)23(20,21)22/h1-6H,(H,20,21,22)
InChIKeyCAOPOEWNJFGVEK-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-2-sulfonic acid?
The IUPAC name of 5-nitro-9,10-dioxoanthracene-2-sulfonic acid (CID 22984) is 5-nitro-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 5-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 5-nitro-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 5-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is CAOPOEWNJFGVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO7S/c16-13-9-2-1-3-11(15(18)19)12(9)14(17)8-5-4-7(6-10(8)13)23(20,21)22/h1-6H,(H,20,21,22).
What are the key properties of 5-nitro-9,10-dioxoanthracene-2-sulfonic acid?
5-nitro-9,10-dioxoanthracene-2-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-2-sulfonic acid is sourced from PubChem (CID 22984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).