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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Related Compounds

5-bromo-1,1-dioxo-1-benzothiophen-3-one
CID 90458902
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
CID 83825577
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
CID 153299060
2,3-dimethyl-1,1,4-trioxo-5H-1λ6-benzothiepine-7-carboxylic acid
CID 158451855
1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
CID 117174603
CID 67200510
CID 67200510
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553

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).