4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid

C13H18O4S2 — CID 113473862

IUPAC4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CCCSC
InChIInChI=1S/C13H18O4S2/c1-3-10-5-6-11(13(14)15)9-12(10)19(16,17)8-4-7-18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyMJACDGZEJAUQDK-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.47
Rot. Bonds7

About 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid

4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid (PubChem CID 113473862) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
PubChem CID113473862
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)CCCSC
InChIInChI=1S/C13H18O4S2/c1-3-10-5-6-11(13(14)15)9-12(10)19(16,17)8-4-7-18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyMJACDGZEJAUQDK-UHFFFAOYSA-N
XLogP2.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid (CID 113473862) is 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)CCCSC.
What is the InChIKey of 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid?
The InChIKey is MJACDGZEJAUQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S2/c1-3-10-5-6-11(13(14)15)9-12(10)19(16,17)8-4-7-18-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid?
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid is sourced from PubChem (CID 113473862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).