3-chloro-5-formylthiophene-2-carboxylic acid

C6H3ClO3S — CID 146155621

IUPAC3-chloro-5-formylthiophene-2-carboxylic acid
SMILESO=Cc1cc(Cl)c(C(=O)O)s1
InChIInChI=1S/C6H3ClO3S/c7-4-1-3(2-8)11-5(4)6(9)10/h1-2H,(H,9,10)
InChIKeyNXVYLRQGFRKANS-UHFFFAOYSA-N
MW190.61 g/mol
LogP1.91
Rot. Bonds2

About 3-chloro-5-formylthiophene-2-carboxylic acid

3-chloro-5-formylthiophene-2-carboxylic acid (PubChem CID 146155621) has the molecular formula C6H3ClO3S and a molecular weight of 190.61 g/mol. Its IUPAC name is 3-chloro-5-formylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-formylthiophene-2-carboxylic acid
PubChem CID146155621
Molecular FormulaC6H3ClO3S
Molecular Weight190.61 g/mol
Exact Mass189.95
IUPAC Name3-chloro-5-formylthiophene-2-carboxylic acid
SMILESO=Cc1cc(Cl)c(C(=O)O)s1
InChIInChI=1S/C6H3ClO3S/c7-4-1-3(2-8)11-5(4)6(9)10/h1-2H,(H,9,10)
InChIKeyNXVYLRQGFRKANS-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.61
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-formylthiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-5-formylthiophene-2-carboxylic acid (CID 146155621) is 3-chloro-5-formylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-formylthiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-formylthiophene-2-carboxylic acid is O=Cc1cc(Cl)c(C(=O)O)s1.
What is the InChIKey of 3-chloro-5-formylthiophene-2-carboxylic acid?
The InChIKey is NXVYLRQGFRKANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClO3S/c7-4-1-3(2-8)11-5(4)6(9)10/h1-2H,(H,9,10).
What are the key properties of 3-chloro-5-formylthiophene-2-carboxylic acid?
3-chloro-5-formylthiophene-2-carboxylic acid has a molecular weight of 190.61 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-formylthiophene-2-carboxylic acid is sourced from PubChem (CID 146155621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).