potassium 3,4-dioxonaphthalene-1-sulfonate

C10H5KO5S — CID 23663536

IUPACpotassium 3,4-dioxonaphthalene-1-sulfonate
SMILESO=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[K+]
InChIInChI=1S/C10H6O5S.K/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12;/h1-5H,(H,13,14,15);/q;+1/p-1
InChIKeyGJLHPWURQTWXMF-UHFFFAOYSA-M
MW276.31 g/mol
LogP-2.66
Rot. Bonds1

About potassium 3,4-dioxonaphthalene-1-sulfonate

potassium 3,4-dioxonaphthalene-1-sulfonate (PubChem CID 23663536) has the molecular formula C10H5KO5S and a molecular weight of 276.31 g/mol. Its IUPAC name is potassium 3,4-dioxonaphthalene-1-sulfonate.

Molecular Properties

Compound Namepotassium 3,4-dioxonaphthalene-1-sulfonate
PubChem CID23663536
Molecular FormulaC10H5KO5S
Molecular Weight276.31 g/mol
Exact Mass275.95
IUPAC Namepotassium 3,4-dioxonaphthalene-1-sulfonate
SMILESO=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[K+]
InChIInChI=1S/C10H6O5S.K/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12;/h1-5H,(H,13,14,15);/q;+1/p-1
InChIKeyGJLHPWURQTWXMF-UHFFFAOYSA-M
XLogP-2.66
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-2.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of potassium 3,4-dioxonaphthalene-1-sulfonate?
The IUPAC name of potassium 3,4-dioxonaphthalene-1-sulfonate (CID 23663536) is potassium 3,4-dioxonaphthalene-1-sulfonate.
What is the SMILES notation for potassium 3,4-dioxonaphthalene-1-sulfonate?
The canonical SMILES for potassium 3,4-dioxonaphthalene-1-sulfonate is O=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[K+].
What is the InChIKey of potassium 3,4-dioxonaphthalene-1-sulfonate?
The InChIKey is GJLHPWURQTWXMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6O5S.K/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12;/h1-5H,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 3,4-dioxonaphthalene-1-sulfonate?
potassium 3,4-dioxonaphthalene-1-sulfonate has a molecular weight of 276.31 g/mol, XLogP of -2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4-dioxonaphthalene-1-sulfonate is sourced from PubChem (CID 23663536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).