1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid

C9H8O4S — CID 43523000

IUPAC1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H8O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
InChIKeyMSSQWPDYTYWFCS-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.64
Rot. Bonds1

About 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid

1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 43523000) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID43523000
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H8O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11)
InChIKeyMSSQWPDYTYWFCS-UHFFFAOYSA-N
XLogP0.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid (CID 43523000) is 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid is O=C(O)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is MSSQWPDYTYWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,10,11).
What are the key properties of 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 212.23 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 43523000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).