3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid

C10H9F3O4S — CID 156744724

IUPAC3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid
SMILESCCS(=O)c1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C10H9F3O4S/c1-2-18(16)8-4-6(9(14)15)3-7(5-8)17-10(11,12)13/h3-5H,2H2,1H3,(H,14,15)
InChIKeyCODVBZLKNWWXCO-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.41
Rot. Bonds4

About 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid

3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid (PubChem CID 156744724) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid
PubChem CID156744724
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid
SMILESCCS(=O)c1cc(OC(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C10H9F3O4S/c1-2-18(16)8-4-6(9(14)15)3-7(5-8)17-10(11,12)13/h3-5H,2H2,1H3,(H,14,15)
InChIKeyCODVBZLKNWWXCO-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid
CID 164895616
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
3-(trifluoromethoxy)-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650695
[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid
CID 164894989
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)benzoic acid
CID 156591979
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134622513
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid (CID 156744724) is 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid is CCS(=O)c1cc(OC(F)(F)F)cc(C(=O)O)c1.
What is the InChIKey of 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid?
The InChIKey is CODVBZLKNWWXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-2-18(16)8-4-6(9(14)15)3-7(5-8)17-10(11,12)13/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid?
3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid has a molecular weight of 282.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 156744724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).