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

C9H7ClO4S — CID 117198510

IUPAC4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C9H7ClO4S/c10-6-2-1-3-7-5(6)4-8(9(11)12)15(7,13)14/h1-3,8H,4H2,(H,11,12)
InChIKeyGMGHLWWMRLHONY-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.12
Rot. Bonds1

About 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid

4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid (PubChem CID 117198510) has the molecular formula C9H7ClO4S and a molecular weight of 246.67 g/mol. Its IUPAC name is 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid
PubChem CID117198510
Molecular FormulaC9H7ClO4S
Molecular Weight246.67 g/mol
Exact Mass245.98
IUPAC Name4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C9H7ClO4S/c10-6-2-1-3-7-5(6)4-8(9(11)12)15(7,13)14/h1-3,8H,4H2,(H,11,12)
InChIKeyGMGHLWWMRLHONY-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
CID 117198468
5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
CID 84638715
2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
CID 117198971
5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 126822118
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 96778514
5-chloro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
CID 84642199
(1S)-7-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 94681694
4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617
4-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazole-3-carboxylic acid
CID 59613865
8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 170902958
(2S)-5-chloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 130615096
6-chloro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carboxylic acid
CID 84642204

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid (CID 117198510) is 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid is O=C(O)C1Cc2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is GMGHLWWMRLHONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4S/c10-6-2-1-3-7-5(6)4-8(9(11)12)15(7,13)14/h1-3,8H,4H2,(H,11,12).
What are the key properties of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 246.67 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 117198510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).