7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid

C12H8O7S — CID 19913952

IUPAC7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid
SMILESCOC(=O)c1ccc2c(c1)C(S(=O)(=O)O)=CC(=O)C2=O
InChIInChI=1S/C12H8O7S/c1-19-12(15)6-2-3-7-8(4-6)10(20(16,17)18)5-9(13)11(7)14/h2-5H,1H3,(H,16,17,18)
InChIKeyCWORKWMKURGMLH-UHFFFAOYSA-N
MW296.26 g/mol
LogP0.47
Rot. Bonds2

About 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid

7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid (PubChem CID 19913952) has the molecular formula C12H8O7S and a molecular weight of 296.26 g/mol. Its IUPAC name is 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid
PubChem CID19913952
Molecular FormulaC12H8O7S
Molecular Weight296.26 g/mol
Exact Mass296.00
IUPAC Name7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid
SMILESCOC(=O)c1ccc2c(c1)C(S(=O)(=O)O)=CC(=O)C2=O
InChIInChI=1S/C12H8O7S/c1-19-12(15)6-2-3-7-8(4-6)10(20(16,17)18)5-9(13)11(7)14/h2-5H,1H3,(H,16,17,18)
InChIKeyCWORKWMKURGMLH-UHFFFAOYSA-N
XLogP0.47
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid?
The IUPAC name of 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid (CID 19913952) is 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid.
What is the SMILES notation for 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid?
The canonical SMILES for 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid is COC(=O)c1ccc2c(c1)C(S(=O)(=O)O)=CC(=O)C2=O.
What is the InChIKey of 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid?
The InChIKey is CWORKWMKURGMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O7S/c1-19-12(15)6-2-3-7-8(4-6)10(20(16,17)18)5-9(13)11(7)14/h2-5H,1H3,(H,16,17,18).
What are the key properties of 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid?
7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid has a molecular weight of 296.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxycarbonyl-3,4-dioxonaphthalene-1-sulfonic acid is sourced from PubChem (CID 19913952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).