3-chloro-4-methylsulfonylthiophene-2-carboxylic acid

C6H5ClO4S2 — CID 2735776

IUPAC3-chloro-4-methylsulfonylthiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1csc(C(=O)O)c1Cl
InChIInChI=1S/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)
InChIKeyJHEWQNWRWAMWIV-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.50
Rot. Bonds2

About 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid

3-chloro-4-methylsulfonylthiophene-2-carboxylic acid (PubChem CID 2735776) has the molecular formula C6H5ClO4S2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-methylsulfonylthiophene-2-carboxylic acid
PubChem CID2735776
Molecular FormulaC6H5ClO4S2
Molecular Weight240.69 g/mol
Exact Mass239.93
IUPAC Name3-chloro-4-methylsulfonylthiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1csc(C(=O)O)c1Cl
InChIInChI=1S/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)
InChIKeyJHEWQNWRWAMWIV-UHFFFAOYSA-N
XLogP1.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid (CID 2735776) is 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid is CS(=O)(=O)c1csc(C(=O)O)c1Cl.
What is the InChIKey of 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid?
The InChIKey is JHEWQNWRWAMWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9).
What are the key properties of 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid?
3-chloro-4-methylsulfonylthiophene-2-carboxylic acid has a molecular weight of 240.69 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 2735776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).