(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate

C14H8O7S — CID 22134392

IUPAC(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(OS(=O)(=O)O)c2O
InChIInChI=1S/C14H8O7S/c15-12-7-3-1-2-4-8(7)13(16)11-9(12)5-6-10(14(11)17)21-22(18,19)20/h1-6,17H,(H,18,19,20)
InChIKeyKVCBHNZXABEPLJ-UHFFFAOYSA-N
MW320.28 g/mol
LogP1.35
Rot. Bonds2

About (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate

(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate (PubChem CID 22134392) has the molecular formula C14H8O7S and a molecular weight of 320.28 g/mol. Its IUPAC name is (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate
PubChem CID22134392
Molecular FormulaC14H8O7S
Molecular Weight320.28 g/mol
Exact Mass320.00
IUPAC Name(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(OS(=O)(=O)O)c2O
InChIInChI=1S/C14H8O7S/c15-12-7-3-1-2-4-8(7)13(16)11-9(12)5-6-10(14(11)17)21-22(18,19)20/h1-6,17H,(H,18,19,20)
InChIKeyKVCBHNZXABEPLJ-UHFFFAOYSA-N
XLogP1.35
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
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-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate 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-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
The IUPAC name of (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate (CID 22134392) is (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate.
What is the SMILES notation for (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
The canonical SMILES for (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate is O=C1c2ccccc2C(=O)c2c1ccc(OS(=O)(=O)O)c2O.
What is the InChIKey of (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
The InChIKey is KVCBHNZXABEPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O7S/c15-12-7-3-1-2-4-8(7)13(16)11-9(12)5-6-10(14(11)17)21-22(18,19)20/h1-6,17H,(H,18,19,20).
What are the key properties of (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate has a molecular weight of 320.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate is sourced from PubChem (CID 22134392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).