2-(2,2,2-trifluoroethylsulfanyl)benzoic acid

C9H7F3O2S — CID 16788843

IUPAC2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCC(F)(F)F
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyOCTLXWNDUQYRCZ-UHFFFAOYSA-N
MW236.21 g/mol
LogP3.04
Rot. Bonds3

About 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid

2-(2,2,2-trifluoroethylsulfanyl)benzoic acid (PubChem CID 16788843) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
PubChem CID16788843
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCC(F)(F)F
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyOCTLXWNDUQYRCZ-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,2,2-trifluoroethylsulfanyl)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

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
CID 114929984
2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]sulfamoyl]acetic acid
CID 43361756
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 113242482
2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
CID 11472217
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid (CID 16788843) is 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid?
The InChIKey is OCTLXWNDUQYRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid?
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid has a molecular weight of 236.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfanyl)benzoic acid is sourced from PubChem (CID 16788843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).