9,10-dioxoanthracene-1,8-disulfonic acid

C14H8O8S2 — CID 6712

IUPAC9,10-dioxoanthracene-1,8-disulfonic acid
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O
InChIInChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)
InChIKeyIJNPIHLZSZCGOC-UHFFFAOYSA-N
MW368.34 g/mol
LogP0.96
Rot. Bonds2

About 9,10-dioxoanthracene-1,8-disulfonic acid

9,10-dioxoanthracene-1,8-disulfonic acid (PubChem CID 6712) has the molecular formula C14H8O8S2 and a molecular weight of 368.34 g/mol. Its IUPAC name is 9,10-dioxoanthracene-1,8-disulfonic acid.

Molecular Properties

Compound Name9,10-dioxoanthracene-1,8-disulfonic acid
PubChem CID6712
Molecular FormulaC14H8O8S2
Molecular Weight368.34 g/mol
Exact Mass367.97
IUPAC Name9,10-dioxoanthracene-1,8-disulfonic acid
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O
InChIInChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)
InChIKeyIJNPIHLZSZCGOC-UHFFFAOYSA-N
XLogP0.96
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.96
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 9,10-dioxoanthracene-1,8-disulfonic acid?
The IUPAC name of 9,10-dioxoanthracene-1,8-disulfonic acid (CID 6712) is 9,10-dioxoanthracene-1,8-disulfonic acid.
What is the SMILES notation for 9,10-dioxoanthracene-1,8-disulfonic acid?
The canonical SMILES for 9,10-dioxoanthracene-1,8-disulfonic acid is O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O.
What is the InChIKey of 9,10-dioxoanthracene-1,8-disulfonic acid?
The InChIKey is IJNPIHLZSZCGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22).
What are the key properties of 9,10-dioxoanthracene-1,8-disulfonic acid?
9,10-dioxoanthracene-1,8-disulfonic acid has a molecular weight of 368.34 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-1,8-disulfonic acid is sourced from PubChem (CID 6712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).