3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

C14H8O7S — CID 8534

IUPAC3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
InChIInChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
InChIKeyJKYKXTRKURYNGW-UHFFFAOYSA-N
MW320.28 g/mol
LogP1.12
Rot. Bonds1

About 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 8534) has the molecular formula C14H8O7S and a molecular weight of 320.28 g/mol. Its IUPAC name is 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID8534
Molecular FormulaC14H8O7S
Molecular Weight320.28 g/mol
Exact Mass320.00
IUPAC Name3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
InChIInChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
InChIKeyJKYKXTRKURYNGW-UHFFFAOYSA-N
XLogP1.12
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (CID 8534) is 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O.
What is the InChIKey of 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is JKYKXTRKURYNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21).
What are the key properties of 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 320.28 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 8534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).