methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate

C13H10F3NO5S — CID 2821394

IUPACmethyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C13H10F3NO5S/c1-21-12(18)10-4-3-9(22-10)7-23(19,20)11-5-2-8(6-17-11)13(14,15)16/h2-6H,7H2,1H3
InChIKeyWDYWPYQAKVUWFP-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.45
Rot. Bonds4

About methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate

methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate (PubChem CID 2821394) has the molecular formula C13H10F3NO5S and a molecular weight of 349.29 g/mol. Its IUPAC name is methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate
PubChem CID2821394
Molecular FormulaC13H10F3NO5S
Molecular Weight349.29 g/mol
Exact Mass349.02
IUPAC Namemethyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C13H10F3NO5S/c1-21-12(18)10-4-3-9(22-10)7-23(19,20)11-5-2-8(6-17-11)13(14,15)16/h2-6H,7H2,1H3
InChIKeyWDYWPYQAKVUWFP-UHFFFAOYSA-N
XLogP2.45
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate (CID 2821394) is methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate?
The InChIKey is WDYWPYQAKVUWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO5S/c1-21-12(18)10-4-3-9(22-10)7-23(19,20)11-5-2-8(6-17-11)13(14,15)16/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate?
methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate has a molecular weight of 349.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2821394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).