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

C9H7ClO4S — CID 117202009

IUPAC5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO4S/c10-5-1-2-8-6(3-5)7(9(11)12)4-15(8,13)14/h1-3,7H,4H2,(H,11,12)
InChIKeyPPZPHBDIAYUNMD-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.30
Rot. Bonds1

About 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid

5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 117202009) has the molecular formula C9H7ClO4S and a molecular weight of 246.67 g/mol. Its IUPAC name is 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID117202009
Molecular FormulaC9H7ClO4S
Molecular Weight246.67 g/mol
Exact Mass245.98
IUPAC Name5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO4S/c10-5-1-2-8-6(3-5)7(9(11)12)4-15(8,13)14/h1-3,7H,4H2,(H,11,12)
InChIKeyPPZPHBDIAYUNMD-UHFFFAOYSA-N
XLogP1.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid (CID 117202009) is 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid is O=C(O)C1CS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is PPZPHBDIAYUNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4S/c10-5-1-2-8-6(3-5)7(9(11)12)4-15(8,13)14/h1-3,7H,4H2,(H,11,12).
What are the key properties of 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 246.67 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 117202009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).