3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid

C14H8O6S — CID 5048592

IUPAC3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21
InChIInChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)
InChIKeyPHPXXDWAMNINMC-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.41
Rot. Bonds1

About 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid

3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 5048592) has the molecular formula C14H8O6S and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID5048592
Molecular FormulaC14H8O6S
Molecular Weight304.28 g/mol
Exact Mass304.00
IUPAC Name3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21
InChIInChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)
InChIKeyPHPXXDWAMNINMC-UHFFFAOYSA-N
XLogP1.41
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid (CID 5048592) is 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)c(O)cc21.
What is the InChIKey of 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is PHPXXDWAMNINMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20).
What are the key properties of 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid?
3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 304.28 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 5048592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).