2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate

C11H9O5S- — CID 3768578

IUPAC2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate
SMILESCC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/p-1
InChIKeyWIXFIQKTHUVFDI-UHFFFAOYSA-M
MW253.25 g/mol
LogP0.76
Rot. Bonds1

About 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate

2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate (PubChem CID 3768578) has the molecular formula C11H9O5S- and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate.

Molecular Properties

Compound Name2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate
PubChem CID3768578
Molecular FormulaC11H9O5S-
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate
SMILESCC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/p-1
InChIKeyWIXFIQKTHUVFDI-UHFFFAOYSA-M
XLogP0.76
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate?
The IUPAC name of 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate (CID 3768578) is 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate.
What is the SMILES notation for 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate?
The canonical SMILES for 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate is CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate?
The InChIKey is WIXFIQKTHUVFDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/p-1.
What are the key properties of 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate?
2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate has a molecular weight of 253.25 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate is sourced from PubChem (CID 3768578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).