1,4-dioxonaphthalene-2,6-disulfonic acid

C10H6O8S2 — CID 138620633

IUPAC1,4-dioxonaphthalene-2,6-disulfonic acid
SMILESO=C1C=C(S(=O)(=O)O)C(=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C10H6O8S2/c11-8-4-9(20(16,17)18)10(12)6-2-1-5(3-7(6)8)19(13,14)15/h1-4H,(H,13,14,15)(H,16,17,18)
InChIKeyRHLBRUDPPHAIRP-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.08
Rot. Bonds2

About 1,4-dioxonaphthalene-2,6-disulfonic acid

1,4-dioxonaphthalene-2,6-disulfonic acid (PubChem CID 138620633) has the molecular formula C10H6O8S2 and a molecular weight of 318.28 g/mol. Its IUPAC name is 1,4-dioxonaphthalene-2,6-disulfonic acid.

Molecular Properties

Compound Name1,4-dioxonaphthalene-2,6-disulfonic acid
PubChem CID138620633
Molecular FormulaC10H6O8S2
Molecular Weight318.28 g/mol
Exact Mass317.95
IUPAC Name1,4-dioxonaphthalene-2,6-disulfonic acid
SMILESO=C1C=C(S(=O)(=O)O)C(=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C10H6O8S2/c11-8-4-9(20(16,17)18)10(12)6-2-1-5(3-7(6)8)19(13,14)15/h1-4H,(H,13,14,15)(H,16,17,18)
InChIKeyRHLBRUDPPHAIRP-UHFFFAOYSA-N
XLogP0.08
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.08
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 1,4-dioxonaphthalene-2,6-disulfonic acid?
The IUPAC name of 1,4-dioxonaphthalene-2,6-disulfonic acid (CID 138620633) is 1,4-dioxonaphthalene-2,6-disulfonic acid.
What is the SMILES notation for 1,4-dioxonaphthalene-2,6-disulfonic acid?
The canonical SMILES for 1,4-dioxonaphthalene-2,6-disulfonic acid is O=C1C=C(S(=O)(=O)O)C(=O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 1,4-dioxonaphthalene-2,6-disulfonic acid?
The InChIKey is RHLBRUDPPHAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O8S2/c11-8-4-9(20(16,17)18)10(12)6-2-1-5(3-7(6)8)19(13,14)15/h1-4H,(H,13,14,15)(H,16,17,18).
What are the key properties of 1,4-dioxonaphthalene-2,6-disulfonic acid?
1,4-dioxonaphthalene-2,6-disulfonic acid has a molecular weight of 318.28 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxonaphthalene-2,6-disulfonic acid is sourced from PubChem (CID 138620633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).