3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid

C11H8O5S3 — CID 89326377

IUPAC3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1csc(C(=O)O)c1-c1sccc1C=O
InChIInChI=1S/C11H8O5S3/c1-19(15,16)7-5-18-10(11(13)14)8(7)9-6(4-12)2-3-17-9/h2-5H,1H3,(H,13,14)
InChIKeyDOKNYNHQZFLWLU-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.39
Rot. Bonds4

About 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid

3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid (PubChem CID 89326377) has the molecular formula C11H8O5S3 and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid
PubChem CID89326377
Molecular FormulaC11H8O5S3
Molecular Weight316.38 g/mol
Exact Mass315.95
IUPAC Name3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1csc(C(=O)O)c1-c1sccc1C=O
InChIInChI=1S/C11H8O5S3/c1-19(15,16)7-5-18-10(11(13)14)8(7)9-6(4-12)2-3-17-9/h2-5H,1H3,(H,13,14)
InChIKeyDOKNYNHQZFLWLU-UHFFFAOYSA-N
XLogP2.39
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid (CID 89326377) is 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid is CS(=O)(=O)c1csc(C(=O)O)c1-c1sccc1C=O.
What is the InChIKey of 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid?
The InChIKey is DOKNYNHQZFLWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S3/c1-19(15,16)7-5-18-10(11(13)14)8(7)9-6(4-12)2-3-17-9/h2-5H,1H3,(H,13,14).
What are the key properties of 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid?
3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formylthiophen-2-yl)-4-methylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 89326377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).