4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate

C15H9F3N3O2S- — CID 67555793

IUPAC4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate
SMILESO=S([O-])c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)13-9-21(11-3-5-12(6-4-11)24(22)23)14(20-13)10-2-1-7-19-8-10/h1-9H,(H,22,23)/p-1
InChIKeyRHEUGPFHXBWPDW-UHFFFAOYSA-M
MW352.32 g/mol
LogP3.19
Rot. Bonds3

About 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate

4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate (PubChem CID 67555793) has the molecular formula C15H9F3N3O2S- and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate
PubChem CID67555793
Molecular FormulaC15H9F3N3O2S-
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate
SMILESO=S([O-])c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)13-9-21(11-3-5-12(6-4-11)24(22)23)14(20-13)10-2-1-7-19-8-10/h1-9H,(H,22,23)/p-1
InChIKeyRHEUGPFHXBWPDW-UHFFFAOYSA-M
XLogP3.19
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile
CID 67634661
ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
CID 143007243
[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
CID 174470431
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide
CID 18673561
2-(3-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 10764155
2-(3,5-difluoro-4-methylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 22998271
ethane;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 142982508
2-[4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 15908407
4-[2-quinolin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 22997978
ethyl 1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carboxylate
CID 10499452
2-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)imidazole
CID 67818870
4-[2-(4-chloro-3-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 10621806

Frequently Asked Questions

What is the IUPAC name of 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate?
The IUPAC name of 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate (CID 67555793) is 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate.
What is the SMILES notation for 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate?
The canonical SMILES for 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate is O=S([O-])c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.
What is the InChIKey of 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate?
The InChIKey is RHEUGPFHXBWPDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10F3N3O2S/c16-15(17,18)13-9-21(11-3-5-12(6-4-11)24(22)23)14(20-13)10-2-1-7-19-8-10/h1-9H,(H,22,23)/p-1.
What are the key properties of 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate?
4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate has a molecular weight of 352.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate is sourced from PubChem (CID 67555793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).