methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate

C16H14F3NO4S — CID 67983885

IUPACmethyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1CS(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F3NO4S/c1-24-15(21)14-12(6-4-8-20-14)10-25(22,23)9-11-5-2-3-7-13(11)16(17,18)19/h2-8H,9-10H2,1H3
InChIKeyPNDOHWLKISJLIL-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.00
Rot. Bonds5

About methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate

methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate (PubChem CID 67983885) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate
PubChem CID67983885
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1CS(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F3NO4S/c1-24-15(21)14-12(6-4-8-20-14)10-25(22,23)9-11-5-2-3-7-13(11)16(17,18)19/h2-8H,9-10H2,1H3
InChIKeyPNDOHWLKISJLIL-UHFFFAOYSA-N
XLogP3.00
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
methyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine-2-carboxylate
CID 118415347
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
N-methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 171925814
N-(4-ethylphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 86925892
methyl 2-[(2-phenylmethoxyphenyl)methylsulfonylmethyl]pyridine-3-carboxylate
CID 134451171
methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 162621627
methyl 3-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
CID 87086574
methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 66639652
ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate (CID 67983885) is methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate is COC(=O)c1ncccc1CS(=O)(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate?
The InChIKey is PNDOHWLKISJLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-24-15(21)14-12(6-4-8-20-14)10-25(22,23)9-11-5-2-3-7-13(11)16(17,18)19/h2-8H,9-10H2,1H3.
What are the key properties of methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate?
methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate has a molecular weight of 373.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 67983885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).