4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid

C13H12O4S2 — CID 80730204

IUPAC4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O4S2/c1-9-10(7-12(18-9)13(14)15)8-19(16,17)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,14,15)
InChIKeyKDRCBIIGAJODHC-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.73
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid

4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid (PubChem CID 80730204) has the molecular formula C13H12O4S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid
PubChem CID80730204
Molecular FormulaC13H12O4S2
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O4S2/c1-9-10(7-12(18-9)13(14)15)8-19(16,17)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,14,15)
InChIKeyKDRCBIIGAJODHC-UHFFFAOYSA-N
XLogP2.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid (CID 80730204) is 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid?
The InChIKey is KDRCBIIGAJODHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S2/c1-9-10(7-12(18-9)13(14)15)8-19(16,17)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid?
4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).