4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid

C13H11ClO2S — CID 3622909

IUPAC4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1CCc1cccs1
InChIInChI=1S/C13H11ClO2S/c14-10-4-6-12(13(15)16)9(8-10)3-5-11-2-1-7-17-11/h1-2,4,6-8H,3,5H2,(H,15,16)
InChIKeyWMASLVZLGDWVPH-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.88
Rot. Bonds4

About 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid

4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid (PubChem CID 3622909) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
PubChem CID3622909
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC Name4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1CCc1cccs1
InChIInChI=1S/C13H11ClO2S/c14-10-4-6-12(13(15)16)9(8-10)3-5-11-2-1-7-17-11/h1-2,4,6-8H,3,5H2,(H,15,16)
InChIKeyWMASLVZLGDWVPH-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Thienylcarbonyl)benzoic acid
CID 282654
3-(4-Chlorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid
CID 2819808
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
6-Chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127026072
5-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 613486
3-[(3,4-Dichlorobenzyl)sulfanyl]-2-thiophenecarboxylic acid
CID 2765033
3-(4-Chlorophenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid
CID 2735791
3-(4-Chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylic acid
CID 2819702
5-Butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 2819833
3-(4-Chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 2819839

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid?
The IUPAC name of 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid (CID 3622909) is 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid is O=C(O)c1ccc(Cl)cc1CCc1cccs1.
What is the InChIKey of 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid?
The InChIKey is WMASLVZLGDWVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S/c14-10-4-6-12(13(15)16)9(8-10)3-5-11-2-1-7-17-11/h1-2,4,6-8H,3,5H2,(H,15,16).
What are the key properties of 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid?
4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid has a molecular weight of 266.75 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-thiophen-2-ylethyl)benzoic acid is sourced from PubChem (CID 3622909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).