2-chlorothiophene-3,4-dicarboxylic acid

C6H3ClO4S — CID 126749996

IUPAC2-chlorothiophene-3,4-dicarboxylic acid
SMILESO=C(O)c1csc(Cl)c1C(=O)O
InChIInChI=1S/C6H3ClO4S/c7-4-3(6(10)11)2(1-12-4)5(8)9/h1H,(H,8,9)(H,10,11)
InChIKeyPJPQGMLTBMUXME-UHFFFAOYSA-N
MW206.61 g/mol
LogP1.80
Rot. Bonds2

About 2-chlorothiophene-3,4-dicarboxylic acid

2-chlorothiophene-3,4-dicarboxylic acid (PubChem CID 126749996) has the molecular formula C6H3ClO4S and a molecular weight of 206.61 g/mol. Its IUPAC name is 2-chlorothiophene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-chlorothiophene-3,4-dicarboxylic acid
PubChem CID126749996
Molecular FormulaC6H3ClO4S
Molecular Weight206.61 g/mol
Exact Mass205.94
IUPAC Name2-chlorothiophene-3,4-dicarboxylic acid
SMILESO=C(O)c1csc(Cl)c1C(=O)O
InChIInChI=1S/C6H3ClO4S/c7-4-3(6(10)11)2(1-12-4)5(8)9/h1H,(H,8,9)(H,10,11)
InChIKeyPJPQGMLTBMUXME-UHFFFAOYSA-N
XLogP1.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.61
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-carbonochloridoyl-3-chlorophthalic acid
CID 172696921
2-prop-1-enylthiophene-3,4-dicarboxylic acid
CID 175178848
2-amino-4-chlorothiophene-3-carboxylic acid
CID 71429266
4-chloro-2-fluorothiophene-3-carboxylic acid
CID 126750072
4-carbonochloridoylphthalic acid
CID 15105982
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
thiophene-3,4-dicarbonyl chloride
CID 14932507
methyl 2-chloro-4-methylthiophene-3-carboxylate
CID 131063806
4-amino-5-chloro-1-benzothiophene-3-carboxylic acid
CID 130803459
2-chloro-5-methylthiophene-3-carbonyl chloride
CID 144667552
4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid
CID 142039183

Frequently Asked Questions

What is the IUPAC name of 2-chlorothiophene-3,4-dicarboxylic acid?
The IUPAC name of 2-chlorothiophene-3,4-dicarboxylic acid (CID 126749996) is 2-chlorothiophene-3,4-dicarboxylic acid.
What is the SMILES notation for 2-chlorothiophene-3,4-dicarboxylic acid?
The canonical SMILES for 2-chlorothiophene-3,4-dicarboxylic acid is O=C(O)c1csc(Cl)c1C(=O)O.
What is the InChIKey of 2-chlorothiophene-3,4-dicarboxylic acid?
The InChIKey is PJPQGMLTBMUXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClO4S/c7-4-3(6(10)11)2(1-12-4)5(8)9/h1H,(H,8,9)(H,10,11).
What are the key properties of 2-chlorothiophene-3,4-dicarboxylic acid?
2-chlorothiophene-3,4-dicarboxylic acid has a molecular weight of 206.61 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorothiophene-3,4-dicarboxylic acid is sourced from PubChem (CID 126749996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).