4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid

C9H5ClO3S — CID 82391154

IUPAC4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(O)ccc2s1
InChIInChI=1S/C9H5ClO3S/c10-8-4-3-7(9(12)13)14-6(4)2-1-5(8)11/h1-3,11H,(H,12,13)
InChIKeyJKHRVSBQWXPGHY-UHFFFAOYSA-N
MW228.66 g/mol
LogP2.96
Rot. Bonds1

About 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid

4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid (PubChem CID 82391154) has the molecular formula C9H5ClO3S and a molecular weight of 228.66 g/mol. Its IUPAC name is 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid
PubChem CID82391154
Molecular FormulaC9H5ClO3S
Molecular Weight228.66 g/mol
Exact Mass227.96
IUPAC Name4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(O)ccc2s1
InChIInChI=1S/C9H5ClO3S/c10-8-4-3-7(9(12)13)14-6(4)2-1-5(8)11/h1-3,11H,(H,12,13)
InChIKeyJKHRVSBQWXPGHY-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84665318
naphtho[2,3-e][1]benzothiole-2-carboxylic acid
CID 134693380
6-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 130866263
6-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
CID 71417897
7-fluoro-4-hydroxy-1-benzothiophene-2-carboxylic acid
CID 130940959
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
7-amino-4-chloro-5-methyl-1-benzothiophene-2-carboxylic acid
CID 82374560
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
2-methylthieno[3,2-b]thiophene-5-carboxylic acid
CID 901435
4-(4-chlorophenyl)thieno[2,3-c]pyridine-2-carboxylic acid
CID 70192137
6-chloro-1-oxo-9H-thiopyrano[3,4-b]indole-3-carboxylic acid
CID 163409236

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid (CID 82391154) is 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(Cl)c(O)ccc2s1.
What is the InChIKey of 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is JKHRVSBQWXPGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO3S/c10-8-4-3-7(9(12)13)14-6(4)2-1-5(8)11/h1-3,11H,(H,12,13).
What are the key properties of 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid?
4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 228.66 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82391154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).