1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid

C14H8O10S2 — CID 53421935

IUPAC1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)cc(O)c2C(=O)c2c1ccc(S(=O)(=O)O)c2O
InChIInChI=1S/C14H8O10S2/c15-8-4-5(25(19,20)21)3-7-10(8)14(18)11-6(12(7)16)1-2-9(13(11)17)26(22,23)24/h1-4,15,17H,(H,19,20,21)(H,22,23,24)
InChIKeyCSTXGNOKHCHBHO-UHFFFAOYSA-N
MW400.34 g/mol
LogP0.37
Rot. Bonds2

About 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid

1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid (PubChem CID 53421935) has the molecular formula C14H8O10S2 and a molecular weight of 400.34 g/mol. Its IUPAC name is 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid.

Molecular Properties

Compound Name1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
PubChem CID53421935
Molecular FormulaC14H8O10S2
Molecular Weight400.34 g/mol
Exact Mass399.96
IUPAC Name1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)cc(O)c2C(=O)c2c1ccc(S(=O)(=O)O)c2O
InChIInChI=1S/C14H8O10S2/c15-8-4-5(25(19,20)21)3-7-10(8)14(18)11-6(12(7)16)1-2-9(13(11)17)26(22,23)24/h1-4,15,17H,(H,19,20,21)(H,22,23,24)
InChIKeyCSTXGNOKHCHBHO-UHFFFAOYSA-N
XLogP0.37
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid?
The IUPAC name of 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid (CID 53421935) is 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid.
What is the SMILES notation for 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid?
The canonical SMILES for 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid is O=C1c2cc(S(=O)(=O)O)cc(O)c2C(=O)c2c1ccc(S(=O)(=O)O)c2O.
What is the InChIKey of 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid?
The InChIKey is CSTXGNOKHCHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O10S2/c15-8-4-5(25(19,20)21)3-7-10(8)14(18)11-6(12(7)16)1-2-9(13(11)17)26(22,23)24/h1-4,15,17H,(H,19,20,21)(H,22,23,24).
What are the key properties of 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid?
1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid has a molecular weight of 400.34 g/mol, XLogP of 0.37, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid is sourced from PubChem (CID 53421935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).