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

C9H6O4S — CID 4129541

IUPAC1,1-dioxo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H6O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyLUXHDWMANAJSNH-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.90
Rot. Bonds1

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

1,1-dioxo-1-benzothiophene-3-carboxylic acid (PubChem CID 4129541) has the molecular formula C9H6O4S and a molecular weight of 210.21 g/mol. Its IUPAC name is 1,1-dioxo-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-1-benzothiophene-3-carboxylic acid
PubChem CID4129541
Molecular FormulaC9H6O4S
Molecular Weight210.21 g/mol
Exact Mass210.00
IUPAC Name1,1-dioxo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H6O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyLUXHDWMANAJSNH-UHFFFAOYSA-N
XLogP0.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
2-[2-(Methylsulfanyl)phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-1-benzothiophene-3-carboxylic acid (CID 4129541) is 1,1-dioxo-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-1-benzothiophene-3-carboxylic acid is O=C(O)C1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The InChIKey is LUXHDWMANAJSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4S/c10-9(11)7-5-14(12,13)8-4-2-1-3-6(7)8/h1-5H,(H,10,11).
What are the key properties of 1,1-dioxo-1-benzothiophene-3-carboxylic acid?
1,1-dioxo-1-benzothiophene-3-carboxylic acid has a molecular weight of 210.21 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 4129541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).