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

C14H6ClNO7S — CID 3090905

IUPAC8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c([N+](=O)[O-])ccc(Cl)c21
InChIInChI=1S/C14H6ClNO7S/c15-9-3-4-10(16(19)20)12-11(9)14(18)8-5-6(24(21,22)23)1-2-7(8)13(12)17/h1-5H,(H,21,22,23)
InChIKeyKDWYSUJMZOONHT-UHFFFAOYSA-N
MW367.72 g/mol
LogP2.27
Rot. Bonds2

About 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid

8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 3090905) has the molecular formula C14H6ClNO7S and a molecular weight of 367.72 g/mol. Its IUPAC name is 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID3090905
Molecular FormulaC14H6ClNO7S
Molecular Weight367.72 g/mol
Exact Mass366.96
IUPAC Name8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c([N+](=O)[O-])ccc(Cl)c21
InChIInChI=1S/C14H6ClNO7S/c15-9-3-4-10(16(19)20)12-11(9)14(18)8-5-6(24(21,22)23)1-2-7(8)13(12)17/h1-5H,(H,21,22,23)
InChIKeyKDWYSUJMZOONHT-UHFFFAOYSA-N
XLogP2.27
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 52.27
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 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid (CID 3090905) is 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c([N+](=O)[O-])ccc(Cl)c21.
What is the InChIKey of 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is KDWYSUJMZOONHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClNO7S/c15-9-3-4-10(16(19)20)12-11(9)14(18)8-5-6(24(21,22)23)1-2-7(8)13(12)17/h1-5H,(H,21,22,23).
What are the key properties of 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid?
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 367.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 3090905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).