3,4-dioxonaphthalene-1-sulfonic acid

C10H6O5S — CID 10637

IUPAC3,4-dioxonaphthalene-1-sulfonic acid
SMILESO=C1C=C(S(=O)(=O)O)c2ccccc2C1=O
InChIInChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)
InChIKeyPZTGRDMCBZUJDL-UHFFFAOYSA-N
MW238.22 g/mol
LogP0.68
Rot. Bonds1

About 3,4-dioxonaphthalene-1-sulfonic acid

3,4-dioxonaphthalene-1-sulfonic acid (PubChem CID 10637) has the molecular formula C10H6O5S and a molecular weight of 238.22 g/mol. Its IUPAC name is 3,4-dioxonaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,4-dioxonaphthalene-1-sulfonic acid
PubChem CID10637
Molecular FormulaC10H6O5S
Molecular Weight238.22 g/mol
Exact Mass237.99
IUPAC Name3,4-dioxonaphthalene-1-sulfonic acid
SMILESO=C1C=C(S(=O)(=O)O)c2ccccc2C1=O
InChIInChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)
InChIKeyPZTGRDMCBZUJDL-UHFFFAOYSA-N
XLogP0.68
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-Naphthoquinone
CID 8530
1,2-Naphthoquinone
CID 10667
Menadione Sodium Bisulfite
CID 23665888
Sodium beta-naphthoquinone-4-sulfonate
CID 516996
Potassium 1,2-naphthoquinone-4-sulphonate
CID 23663536
Menadione sodium bisulfite hydrate
CID 517318
Potassium 1,4-dihydro-1,4-dioxonaphthalene-2-sulphonate
CID 2735097
1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulfonic acid
CID 8536
Menadione sulfonate
CID 3768578
Menadione sodium bisulfite (USP:INN)
CID 23677974
4-Acetylbenzenesulfonate
CID 5094382
2-Methylsulfinylnaphthalene-1,4-dione
CID 13546293

Frequently Asked Questions

What is the IUPAC name of 3,4-dioxonaphthalene-1-sulfonic acid?
The IUPAC name of 3,4-dioxonaphthalene-1-sulfonic acid (CID 10637) is 3,4-dioxonaphthalene-1-sulfonic acid.
What is the SMILES notation for 3,4-dioxonaphthalene-1-sulfonic acid?
The canonical SMILES for 3,4-dioxonaphthalene-1-sulfonic acid is O=C1C=C(S(=O)(=O)O)c2ccccc2C1=O.
What is the InChIKey of 3,4-dioxonaphthalene-1-sulfonic acid?
The InChIKey is PZTGRDMCBZUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15).
What are the key properties of 3,4-dioxonaphthalene-1-sulfonic acid?
3,4-dioxonaphthalene-1-sulfonic acid has a molecular weight of 238.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxonaphthalene-1-sulfonic acid is sourced from PubChem (CID 10637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).