3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid

C13H16O4S — CID 43312415

IUPAC3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
SMILESC/C=C/CS(=O)(=O)c1cc(C(=O)O)ccc1CC
InChIInChI=1S/C13H16O4S/c1-3-5-8-18(16,17)12-9-11(13(14)15)7-6-10(12)4-2/h3,5-7,9H,4,8H2,1-2H3,(H,14,15)/b5-3+
InChIKeySTBAPIBAKQKTRO-HWKANZROSA-N
MW268.33 g/mol
LogP2.30
Rot. Bonds5

About 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid

3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid (PubChem CID 43312415) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
PubChem CID43312415
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
SMILESC/C=C/CS(=O)(=O)c1cc(C(=O)O)ccc1CC
InChIInChI=1S/C13H16O4S/c1-3-5-8-18(16,17)12-9-11(13(14)15)7-6-10(12)4-2/h3,5-7,9H,4,8H2,1-2H3,(H,14,15)/b5-3+
InChIKeySTBAPIBAKQKTRO-HWKANZROSA-N
XLogP2.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702
4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979073
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid?
The IUPAC name of 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid (CID 43312415) is 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid.
What is the SMILES notation for 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid?
The canonical SMILES for 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid is C/C=C/CS(=O)(=O)c1cc(C(=O)O)ccc1CC.
What is the InChIKey of 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid?
The InChIKey is STBAPIBAKQKTRO-HWKANZROSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-5-8-18(16,17)12-9-11(13(14)15)7-6-10(12)4-2/h3,5-7,9H,4,8H2,1-2H3,(H,14,15)/b5-3+.
What are the key properties of 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid?
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid is sourced from PubChem (CID 43312415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).