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

C14H8O7S — CID 54412600

IUPAC(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate
SMILESO=C1c2cccc(O)c2C(=O)c2c(OS(=O)(=O)O)cccc21
InChIInChI=1S/C14H8O7S/c15-9-5-1-3-7-11(9)14(17)12-8(13(7)16)4-2-6-10(12)21-22(18,19)20/h1-6,15H,(H,18,19,20)
InChIKeyVVEIDLHTUOHUHE-UHFFFAOYSA-N
MW320.28 g/mol
LogP1.35
Rot. Bonds2

About (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate

(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate (PubChem CID 54412600) has the molecular formula C14H8O7S and a molecular weight of 320.28 g/mol. Its IUPAC name is (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate
PubChem CID54412600
Molecular FormulaC14H8O7S
Molecular Weight320.28 g/mol
Exact Mass320.00
IUPAC Name(8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate
SMILESO=C1c2cccc(O)c2C(=O)c2c(OS(=O)(=O)O)cccc21
InChIInChI=1S/C14H8O7S/c15-9-5-1-3-7-11(9)14(17)12-8(13(7)16)4-2-6-10(12)21-22(18,19)20/h1-6,15H,(H,18,19,20)
InChIKeyVVEIDLHTUOHUHE-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'}

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Frequently Asked Questions

What is the IUPAC name of (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate?
The IUPAC name of (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate (CID 54412600) is (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate.
What is the SMILES notation for (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate?
The canonical SMILES for (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate is O=C1c2cccc(O)c2C(=O)c2c(OS(=O)(=O)O)cccc21.
What is the InChIKey of (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate?
The InChIKey is VVEIDLHTUOHUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O7S/c15-9-5-1-3-7-11(9)14(17)12-8(13(7)16)4-2-6-10(12)21-22(18,19)20/h1-6,15H,(H,18,19,20).
What are the key properties of (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate?
(8-hydroxy-9,10-dioxoanthracen-1-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 (8-hydroxy-9,10-dioxoanthracen-1-yl) hydrogen sulfate is sourced from PubChem (CID 54412600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).