3-methylsulfonylthiophene-2-carboxylic acid

C6H6O4S2 — CID 609810

IUPAC3-methylsulfonylthiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C6H6O4S2/c1-12(9,10)4-2-3-11-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKeyPQXRSCJVSJHFCH-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.85
Rot. Bonds2

About 3-methylsulfonylthiophene-2-carboxylic acid

3-methylsulfonylthiophene-2-carboxylic acid (PubChem CID 609810) has the molecular formula C6H6O4S2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-methylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonylthiophene-2-carboxylic acid
PubChem CID609810
Molecular FormulaC6H6O4S2
Molecular Weight206.24 g/mol
Exact Mass205.97
IUPAC Name3-methylsulfonylthiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C6H6O4S2/c1-12(9,10)4-2-3-11-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKeyPQXRSCJVSJHFCH-UHFFFAOYSA-N
XLogP0.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-methylsulfonylthiophene-2-carboxylic acid (CID 609810) is 3-methylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-methylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-methylsulfonylthiophene-2-carboxylic acid is CS(=O)(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-methylsulfonylthiophene-2-carboxylic acid?
The InChIKey is PQXRSCJVSJHFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S2/c1-12(9,10)4-2-3-11-5(4)6(7)8/h2-3H,1H3,(H,7,8).
What are the key properties of 3-methylsulfonylthiophene-2-carboxylic acid?
3-methylsulfonylthiophene-2-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 609810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).