1,1,3-trioxo-1-benzothiophene-5-carboxylic acid

C9H6O5S — CID 58443115

IUPAC1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)CS2(=O)=O
InChIInChI=1S/C9H6O5S/c10-7-4-15(13,14)8-2-1-5(9(11)12)3-6(7)8/h1-3H,4H2,(H,11,12)
InChIKeyBHYBPRWNZFGOHK-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.35
Rot. Bonds1

About 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid

1,1,3-trioxo-1-benzothiophene-5-carboxylic acid (PubChem CID 58443115) has the molecular formula C9H6O5S and a molecular weight of 226.21 g/mol. Its IUPAC name is 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
PubChem CID58443115
Molecular FormulaC9H6O5S
Molecular Weight226.21 g/mol
Exact Mass225.99
IUPAC Name1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)CS2(=O)=O
InChIInChI=1S/C9H6O5S/c10-7-4-15(13,14)8-2-1-5(9(11)12)3-6(7)8/h1-3H,4H2,(H,11,12)
InChIKeyBHYBPRWNZFGOHK-UHFFFAOYSA-N
XLogP0.35
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid (CID 58443115) is 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)CS2(=O)=O.
What is the InChIKey of 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid?
The InChIKey is BHYBPRWNZFGOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O5S/c10-7-4-15(13,14)8-2-1-5(9(11)12)3-6(7)8/h1-3H,4H2,(H,11,12).
What are the key properties of 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid?
1,1,3-trioxo-1-benzothiophene-5-carboxylic acid has a molecular weight of 226.21 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 58443115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).