4-thiophen-3-ylbenzene-1,3-dicarboxylic acid

C12H8O4S — CID 59395096

IUPAC4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2ccsc2)c(C(=O)O)c1
InChIInChI=1S/C12H8O4S/c13-11(14)7-1-2-9(8-3-4-17-6-8)10(5-7)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKeyLMWXEMDVKCPDFE-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.81
Rot. Bonds3

About 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid

4-thiophen-3-ylbenzene-1,3-dicarboxylic acid (PubChem CID 59395096) has the molecular formula C12H8O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
PubChem CID59395096
Molecular FormulaC12H8O4S
Molecular Weight248.26 g/mol
Exact Mass248.01
IUPAC Name4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2ccsc2)c(C(=O)O)c1
InChIInChI=1S/C12H8O4S/c13-11(14)7-1-2-9(8-3-4-17-6-8)10(5-7)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKeyLMWXEMDVKCPDFE-UHFFFAOYSA-N
XLogP2.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid (CID 59395096) is 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid is O=C(O)c1ccc(-c2ccsc2)c(C(=O)O)c1.
What is the InChIKey of 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid?
The InChIKey is LMWXEMDVKCPDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S/c13-11(14)7-1-2-9(8-3-4-17-6-8)10(5-7)12(15)16/h1-6H,(H,13,14)(H,15,16).
What are the key properties of 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid?
4-thiophen-3-ylbenzene-1,3-dicarboxylic acid has a molecular weight of 248.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-ylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59395096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).