sodium 3-oxo-1-benzothiophene-2-carboxylate

C9H5NaO3S — CID 23675899

IUPACsodium 3-oxo-1-benzothiophene-2-carboxylate
SMILESO=C([O-])C1Sc2ccccc2C1=O.[Na+]
InChIInChI=1S/C9H6O3S.Na/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4,8H,(H,11,12);/q;+1/p-1
InChIKeyCALWTIZZNDGMPW-UHFFFAOYSA-M
MW216.19 g/mol
LogP-2.90
Rot. Bonds1

About sodium 3-oxo-1-benzothiophene-2-carboxylate

sodium 3-oxo-1-benzothiophene-2-carboxylate (PubChem CID 23675899) has the molecular formula C9H5NaO3S and a molecular weight of 216.19 g/mol. Its IUPAC name is sodium 3-oxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-oxo-1-benzothiophene-2-carboxylate
PubChem CID23675899
Molecular FormulaC9H5NaO3S
Molecular Weight216.19 g/mol
Exact Mass215.99
IUPAC Namesodium 3-oxo-1-benzothiophene-2-carboxylate
SMILESO=C([O-])C1Sc2ccccc2C1=O.[Na+]
InChIInChI=1S/C9H6O3S.Na/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4,8H,(H,11,12);/q;+1/p-1
InChIKeyCALWTIZZNDGMPW-UHFFFAOYSA-M
XLogP-2.90
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-oxo-1-benzothiophene-2-carboxylate?
The IUPAC name of sodium 3-oxo-1-benzothiophene-2-carboxylate (CID 23675899) is sodium 3-oxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for sodium 3-oxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for sodium 3-oxo-1-benzothiophene-2-carboxylate is O=C([O-])C1Sc2ccccc2C1=O.[Na+].
What is the InChIKey of sodium 3-oxo-1-benzothiophene-2-carboxylate?
The InChIKey is CALWTIZZNDGMPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O3S.Na/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4,8H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-oxo-1-benzothiophene-2-carboxylate?
sodium 3-oxo-1-benzothiophene-2-carboxylate has a molecular weight of 216.19 g/mol, XLogP of -2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23675899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).