4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid

C6H5ClO4S2 — CID 142039183

IUPAC4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid
SMILESCc1scc(C(=O)O)c1S(=O)(=O)Cl
InChIInChI=1S/C6H5ClO4S2/c1-3-5(13(7,10)11)4(2-12-3)6(8)9/h2H,1H3,(H,8,9)
InChIKeyPQEDEOJESGYAQW-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.68
Rot. Bonds2

About 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid

4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid (PubChem CID 142039183) has the molecular formula C6H5ClO4S2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid
PubChem CID142039183
Molecular FormulaC6H5ClO4S2
Molecular Weight240.69 g/mol
Exact Mass239.93
IUPAC Name4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid
SMILESCc1scc(C(=O)O)c1S(=O)(=O)Cl
InChIInChI=1S/C6H5ClO4S2/c1-3-5(13(7,10)11)4(2-12-3)6(8)9/h2H,1H3,(H,8,9)
InChIKeyPQEDEOJESGYAQW-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid (CID 142039183) is 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid is Cc1scc(C(=O)O)c1S(=O)(=O)Cl.
What is the InChIKey of 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid?
The InChIKey is PQEDEOJESGYAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4S2/c1-3-5(13(7,10)11)4(2-12-3)6(8)9/h2H,1H3,(H,8,9).
What are the key properties of 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid?
4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid has a molecular weight of 240.69 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 142039183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).