sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid

C18H10NaO6S+ — CID 54604227

IUPACsodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c1ccccc1c2S(=O)(=O)O.[Na+]
InChIInChI=1S/C18H10O6S.Na/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)25(22,23)24;/h1-8,20H,(H,22,23,24);/q;+1
InChIKeyRMCQRFWXKINQKZ-UHFFFAOYSA-N
MW377.33 g/mol
LogP-0.43
Rot. Bonds1

About sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid

sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid (PubChem CID 54604227) has the molecular formula C18H10NaO6S+ and a molecular weight of 377.33 g/mol. Its IUPAC name is sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid.

Molecular Properties

Compound Namesodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
PubChem CID54604227
Molecular FormulaC18H10NaO6S+
Molecular Weight377.33 g/mol
Exact Mass377.01
IUPAC Namesodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c1ccccc1c2S(=O)(=O)O.[Na+]
InChIInChI=1S/C18H10O6S.Na/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)25(22,23)24;/h1-8,20H,(H,22,23,24);/q;+1
InChIKeyRMCQRFWXKINQKZ-UHFFFAOYSA-N
XLogP-0.43
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid?
The IUPAC name of sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid (CID 54604227) is sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid.
What is the SMILES notation for sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid?
The canonical SMILES for sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid is O=C1c2ccccc2C(=O)c2c1c(O)c1ccccc1c2S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid?
The InChIKey is RMCQRFWXKINQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O6S.Na/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)25(22,23)24;/h1-8,20H,(H,22,23,24);/q;+1.
What are the key properties of sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid?
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid has a molecular weight of 377.33 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid is sourced from PubChem (CID 54604227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).