4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid

C12H10F2N2O2S — CID 43326904

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2nccn2C(F)F)cc1
InChIInChI=1S/C12H10F2N2O2S/c13-12(14)16-6-5-15-10(16)7-19-9-3-1-8(2-4-9)11(17)18/h1-6,12H,7H2,(H,17,18)
InChIKeyZPGQQCJDYULJFC-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.27
Rot. Bonds5

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid

4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid (PubChem CID 43326904) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid
PubChem CID43326904
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCc2nccn2C(F)F)cc1
InChIInChI=1S/C12H10F2N2O2S/c13-12(14)16-6-5-15-10(16)7-19-9-3-1-8(2-4-9)11(17)18/h1-6,12H,7H2,(H,17,18)
InChIKeyZPGQQCJDYULJFC-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid (CID 43326904) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCc2nccn2C(F)F)cc1.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid?
The InChIKey is ZPGQQCJDYULJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c13-12(14)16-6-5-15-10(16)7-19-9-3-1-8(2-4-9)11(17)18/h1-6,12H,7H2,(H,17,18).
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid?
4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 43326904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).