1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid

C14H8O8S — CID 87810234

IUPAC1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccc(S(=O)(=O)O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C14H8O8S/c15-6-2-3-7(16)11-10(6)12(17)5-1-4-8(23(20,21)22)13(18)9(5)14(11)19/h1-4,15-16,18H,(H,20,21,22)
InChIKeyIGPYSFXYEAZSHO-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.83
Rot. Bonds1

About 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid

1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 87810234) has the molecular formula C14H8O8S and a molecular weight of 336.28 g/mol. Its IUPAC name is 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID87810234
Molecular FormulaC14H8O8S
Molecular Weight336.28 g/mol
Exact Mass335.99
IUPAC Name1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccc(S(=O)(=O)O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C14H8O8S/c15-6-2-3-7(16)11-10(6)12(17)5-1-4-8(23(20,21)22)13(18)9(5)14(11)19/h1-4,15-16,18H,(H,20,21,22)
InChIKeyIGPYSFXYEAZSHO-UHFFFAOYSA-N
XLogP0.83
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid (CID 87810234) is 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccc(S(=O)(=O)O)c(O)c2C(=O)c2c(O)ccc(O)c21.
What is the InChIKey of 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is IGPYSFXYEAZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8S/c15-6-2-3-7(16)11-10(6)12(17)5-1-4-8(23(20,21)22)13(18)9(5)14(11)19/h1-4,15-16,18H,(H,20,21,22).
What are the key properties of 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 336.28 g/mol, XLogP of 0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 87810234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).