3-(benzenesulfonyl)thiophene-2-carboxylic acid

C11H8O4S2 — CID 658001

IUPAC3-(benzenesulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8O4S2/c12-11(13)10-9(6-7-16-10)17(14,15)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKeyLZWMKGFSLFYBIU-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.28
Rot. Bonds3

About 3-(benzenesulfonyl)thiophene-2-carboxylic acid

3-(benzenesulfonyl)thiophene-2-carboxylic acid (PubChem CID 658001) has the molecular formula C11H8O4S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(benzenesulfonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)thiophene-2-carboxylic acid
PubChem CID658001
Molecular FormulaC11H8O4S2
Molecular Weight268.31 g/mol
Exact Mass267.99
IUPAC Name3-(benzenesulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8O4S2/c12-11(13)10-9(6-7-16-10)17(14,15)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKeyLZWMKGFSLFYBIU-UHFFFAOYSA-N
XLogP2.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)thiophene-2-carboxylic acid (CID 658001) is 3-(benzenesulfonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)thiophene-2-carboxylic acid?
The InChIKey is LZWMKGFSLFYBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S2/c12-11(13)10-9(6-7-16-10)17(14,15)8-4-2-1-3-5-8/h1-7H,(H,12,13).
What are the key properties of 3-(benzenesulfonyl)thiophene-2-carboxylic acid?
3-(benzenesulfonyl)thiophene-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 658001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).