4-(5-ethylsulfonylthiophen-2-yl)benzoic acid

C13H12O4S2 — CID 59264655

IUPAC4-(5-ethylsulfonylthiophen-2-yl)benzoic acid
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C13H12O4S2/c1-2-19(16,17)12-8-7-11(18-12)9-3-5-10(6-4-9)13(14)15/h3-8H,2H2,1H3,(H,14,15)
InChIKeyYXCNLPNFOKPHNN-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.91
Rot. Bonds4

About 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid

4-(5-ethylsulfonylthiophen-2-yl)benzoic acid (PubChem CID 59264655) has the molecular formula C13H12O4S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-ethylsulfonylthiophen-2-yl)benzoic acid
PubChem CID59264655
Molecular FormulaC13H12O4S2
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name4-(5-ethylsulfonylthiophen-2-yl)benzoic acid
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C13H12O4S2/c1-2-19(16,17)12-8-7-11(18-12)9-3-5-10(6-4-9)13(14)15/h3-8H,2H2,1H3,(H,14,15)
InChIKeyYXCNLPNFOKPHNN-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-ethylsulfonylthiophen-2-yl)pyridine
CID 131909402
4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 53472843
1-[(1R)-1-[4-(5-ethylsulfonylthiophen-2-yl)phenyl]ethyl]pyrrolidine
CID 126447651
1-[[4-(5-ethylsulfonylthiophen-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine
CID 165428077
4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid
CID 142325467
3-(5-sulfamoylthiophen-2-yl)benzoic acid
CID 70941381
methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate
CID 22998471
5-(4-acetylphenyl)-N-benzylthiophene-2-sulfonamide
CID 53467494
3,3-dimethyl-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 142978642
4-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 71231222
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 58256876
N-propan-2-yl-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101331

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid?
The IUPAC name of 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid (CID 59264655) is 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid?
The canonical SMILES for 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid is CCS(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid?
The InChIKey is YXCNLPNFOKPHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S2/c1-2-19(16,17)12-8-7-11(18-12)9-3-5-10(6-4-9)13(14)15/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid?
4-(5-ethylsulfonylthiophen-2-yl)benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfonylthiophen-2-yl)benzoic acid is sourced from PubChem (CID 59264655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).