phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate

C18H12F3NO3S — CID 542900

IUPACphenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C18H12F3NO3S/c19-18(20,21)12-6-9-16(22-10-12)26-11-14-7-8-15(24-14)17(23)25-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyBZLBVIXCBPVKOG-UHFFFAOYSA-N
MW379.36 g/mol
LogP5.20
Rot. Bonds5

About phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate

phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 542900) has the molecular formula C18H12F3NO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namephenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID542900
Molecular FormulaC18H12F3NO3S
Molecular Weight379.36 g/mol
Exact Mass379.05
IUPAC Namephenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C18H12F3NO3S/c19-18(20,21)12-6-9-16(22-10-12)26-11-14-7-8-15(24-14)17(23)25-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyBZLBVIXCBPVKOG-UHFFFAOYSA-N
XLogP5.20
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (CID 542900) is phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is O=C(Oc1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is BZLBVIXCBPVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S/c19-18(20,21)12-6-9-16(22-10-12)26-11-14-7-8-15(24-14)17(23)25-13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 542900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).