3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid

C15H11F3O2S — CID 53226384

IUPAC3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid
SMILESCSc1ccccc1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3O2S/c1-21-13-5-3-2-4-12(13)9-6-10(14(19)20)8-11(7-9)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyPIJOBGIKIMIKSV-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.79
Rot. Bonds3

About 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid

3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 53226384) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid
PubChem CID53226384
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid
SMILESCSc1ccccc1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3O2S/c1-21-13-5-3-2-4-12(13)9-6-10(14(19)20)8-11(7-9)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyPIJOBGIKIMIKSV-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-5-(2-methylsulfanylphenyl)benzoic acid
CID 53226358
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53228337
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
5-(2-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 53223294
4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid
CID 53223287
5-(2-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 53223292
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344
methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134634001
3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
CID 87430681
3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoyl chloride
CID 118815323
4-fluoro-2-(2-methylsulfanylphenyl)benzoic acid
CID 53226362

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid (CID 53226384) is 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid is CSc1ccccc1-c1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is PIJOBGIKIMIKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c1-21-13-5-3-2-4-12(13)9-6-10(14(19)20)8-11(7-9)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid?
3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 312.31 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 53226384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).