4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid

C11H7F3N2O2S — CID 114001043

IUPAC4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncc[nH]2)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)8-5-6(1-2-7(8)9(17)18)19-10-15-3-4-16-10/h1-5H,(H,15,16)(H,17,18)
InChIKeyGWGGXRWNABDTNT-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.28
Rot. Bonds3

About 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid

4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 114001043) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
PubChem CID114001043
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncc[nH]2)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)8-5-6(1-2-7(8)9(17)18)19-10-15-3-4-16-10/h1-5H,(H,15,16)(H,17,18)
InChIKeyGWGGXRWNABDTNT-UHFFFAOYSA-N
XLogP3.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone
CID 107780510
4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701786
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107
4-(1H-imidazol-2-ylsulfanyl)benzene-1,2-diamine
CID 21482783
N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43321006
4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 66126196
4-(1H-imidazol-2-ylsulfanyl)benzaldehyde
CID 107782974
2-chloro-5-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]benzoic acid
CID 114570716
5-(1H-imidazol-2-ylsulfanyl)-2-methylaniline
CID 107779352

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (CID 114001043) is 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Sc2ncc[nH]2)cc1C(F)(F)F.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is GWGGXRWNABDTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c12-11(13,14)8-5-6(1-2-7(8)9(17)18)19-10-15-3-4-16-10/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 288.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 114001043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).