(6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate

C8H8F3NO2S — CID 12957997

IUPAC(6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate
SMILESCc1cccc(COS(=O)C(F)(F)F)n1
InChIInChI=1S/C8H8F3NO2S/c1-6-3-2-4-7(12-6)5-14-15(13)8(9,10)11/h2-4H,5H2,1H3
InChIKeyPGOAORZZALKEIW-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.09
Rot. Bonds3

About (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate

(6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate (PubChem CID 12957997) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate
PubChem CID12957997
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name(6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate
SMILESCc1cccc(COS(=O)C(F)(F)F)n1
InChIInChI=1S/C8H8F3NO2S/c1-6-3-2-4-7(12-6)5-14-15(13)8(9,10)11/h2-4H,5H2,1H3
InChIKeyPGOAORZZALKEIW-UHFFFAOYSA-N
XLogP2.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate?
The IUPAC name of (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate (CID 12957997) is (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate.
What is the SMILES notation for (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate?
The canonical SMILES for (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate is Cc1cccc(COS(=O)C(F)(F)F)n1.
What is the InChIKey of (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate?
The InChIKey is PGOAORZZALKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-6-3-2-4-7(12-6)5-14-15(13)8(9,10)11/h2-4H,5H2,1H3.
What are the key properties of (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate?
(6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate has a molecular weight of 239.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)methyl trifluoromethanesulfinate is sourced from PubChem (CID 12957997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).