4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid

C15H16O4S2 — CID 63775702

IUPAC4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CCc1cccs1
InChIInChI=1S/C15H16O4S2/c1-2-11-5-6-12(15(16)17)10-14(11)21(18,19)9-7-13-4-3-8-20-13/h3-6,8,10H,2,7,9H2,1H3,(H,16,17)
InChIKeyRCOZGZHAAHMMAQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.03
Rot. Bonds6

About 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid

4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid (PubChem CID 63775702) has the molecular formula C15H16O4S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
PubChem CID63775702
Molecular FormulaC15H16O4S2
Molecular Weight324.42 g/mol
Exact Mass324.05
IUPAC Name4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CCc1cccs1
InChIInChI=1S/C15H16O4S2/c1-2-11-5-6-12(15(16)17)10-14(11)21(18,19)9-7-13-4-3-8-20-13/h3-6,8,10H,2,7,9H2,1H3,(H,16,17)
InChIKeyRCOZGZHAAHMMAQ-UHFFFAOYSA-N
XLogP3.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862
4-methyl-3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzoic acid
CID 146121375
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 166283115
4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238358
2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63774959
4-methoxy-3-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 138043382
4-chloro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238130
ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
CID 90838558
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-methoxy-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43242507

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid (CID 63775702) is 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)CCc1cccs1.
What is the InChIKey of 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
The InChIKey is RCOZGZHAAHMMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S2/c1-2-11-5-6-12(15(16)17)10-14(11)21(18,19)9-7-13-4-3-8-20-13/h3-6,8,10H,2,7,9H2,1H3,(H,16,17).
What are the key properties of 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 63775702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).