sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate

C11H11NaO6S — CID 517318

IUPACsodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate
SMILESCC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O.O.[Na+]
InChIInChI=1S/C11H10O5S.Na.H2O/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);;1H2/q;+1;/p-1
InChIKeyQXTQSPTXVLMLHQ-UHFFFAOYSA-M
MW294.26 g/mol
LogP-3.06
Rot. Bonds1

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

sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate (PubChem CID 517318) has the molecular formula C11H11NaO6S and a molecular weight of 294.26 g/mol. Its IUPAC name is sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate
PubChem CID517318
Molecular FormulaC11H11NaO6S
Molecular Weight294.26 g/mol
Exact Mass294.02
IUPAC Namesodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate
SMILESCC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O.O.[Na+]
InChIInChI=1S/C11H10O5S.Na.H2O/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);;1H2/q;+1;/p-1
InChIKeyQXTQSPTXVLMLHQ-UHFFFAOYSA-M
XLogP-3.06
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-3.06
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 sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate?
The IUPAC name of sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate (CID 517318) is sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate.
What is the SMILES notation for sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate?
The canonical SMILES for sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate is CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O.O.[Na+].
What is the InChIKey of sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate?
The InChIKey is QXTQSPTXVLMLHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O5S.Na.H2O/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);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate?
sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate has a molecular weight of 294.26 g/mol, XLogP of -3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate;hydrate is sourced from PubChem (CID 517318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).