1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid

C10H8O6S — CID 166013262

IUPAC1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid
SMILESO=C1C(O)=CC(O)(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C10H8O6S/c11-8-5-10(13,17(14,15)16)7-4-2-1-3-6(7)9(8)12/h1-5,11,13H,(H,14,15,16)
InChIKeyWXUOVQATOCFIRJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.36
Rot. Bonds1

About 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid

1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid (PubChem CID 166013262) has the molecular formula C10H8O6S and a molecular weight of 256.23 g/mol. Its IUPAC name is 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid
PubChem CID166013262
Molecular FormulaC10H8O6S
Molecular Weight256.23 g/mol
Exact Mass256.00
IUPAC Name1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid
SMILESO=C1C(O)=CC(O)(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C10H8O6S/c11-8-5-10(13,17(14,15)16)7-4-2-1-3-6(7)9(8)12/h1-5,11,13H,(H,14,15,16)
InChIKeyWXUOVQATOCFIRJ-UHFFFAOYSA-N
XLogP0.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 12724464
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CID 175393983
1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid
CID 23616683
10-benzyl-10-hydroxyanthracen-9-one
CID 12660749
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232
10,10-bis(2-hydroxy-3-methylphenyl)anthracen-9-one
CID 139722204
(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one
CID 102399421
2,3-bis(ethenyl)-4,4-dihydroxynaphthalen-1-one
CID 142288165
5-hydroxy-5-methylspiro[1,2,4-trioxolane-3,10'-anthracene]-9'-one
CID 139246405
anthracene-9,10-dione;benzene-1,4-diol
CID 70474233
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid?
The IUPAC name of 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid (CID 166013262) is 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid.
What is the SMILES notation for 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid?
The canonical SMILES for 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid is O=C1C(O)=CC(O)(S(=O)(=O)O)c2ccccc21.
What is the InChIKey of 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid?
The InChIKey is WXUOVQATOCFIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S/c11-8-5-10(13,17(14,15)16)7-4-2-1-3-6(7)9(8)12/h1-5,11,13H,(H,14,15,16).
What are the key properties of 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid?
1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid has a molecular weight of 256.23 g/mol, XLogP of 0.36, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid is sourced from PubChem (CID 166013262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).