1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid

C14H10O7S — CID 23616683

IUPAC1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid
SMILESO=C1C2=C(C(=O)c3ccccc31)C(O)(S(=O)(=O)O)CC=C2O
InChIInChI=1S/C14H10O7S/c15-9-5-6-14(18,22(19,20)21)11-10(9)12(16)7-3-1-2-4-8(7)13(11)17/h1-5,15,18H,6H2,(H,19,20,21)
InChIKeyXFHKBJFQGDYHFA-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.78
Rot. Bonds1

About 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid

1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid (PubChem CID 23616683) has the molecular formula C14H10O7S and a molecular weight of 322.29 g/mol. Its IUPAC name is 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid.

Molecular Properties

Compound Name1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid
PubChem CID23616683
Molecular FormulaC14H10O7S
Molecular Weight322.29 g/mol
Exact Mass322.01
IUPAC Name1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid
SMILESO=C1C2=C(C(=O)c3ccccc31)C(O)(S(=O)(=O)O)CC=C2O
InChIInChI=1S/C14H10O7S/c15-9-5-6-14(18,22(19,20)21)11-10(9)12(16)7-3-1-2-4-8(7)13(11)17/h1-5,15,18H,6H2,(H,19,20,21)
InChIKeyXFHKBJFQGDYHFA-UHFFFAOYSA-N
XLogP0.78
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-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 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid?
The IUPAC name of 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid (CID 23616683) is 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid.
What is the SMILES notation for 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid?
The canonical SMILES for 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid is O=C1C2=C(C(=O)c3ccccc31)C(O)(S(=O)(=O)O)CC=C2O.
What is the InChIKey of 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid?
The InChIKey is XFHKBJFQGDYHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7S/c15-9-5-6-14(18,22(19,20)21)11-10(9)12(16)7-3-1-2-4-8(7)13(11)17/h1-5,15,18H,6H2,(H,19,20,21).
What are the key properties of 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid?
1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid has a molecular weight of 322.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid is sourced from PubChem (CID 23616683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).