[5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate

C8H8F3NO3S — CID 58197191

IUPAC[5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H8F3NO3S/c1-16(13,14)15-5-7-3-2-6(4-12-7)8(9,10)11/h2-4H,5H2,1H3
InChIKeyZSFBTTVSYAUTFZ-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.58
Rot. Bonds3

About [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate

[5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate (PubChem CID 58197191) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate
PubChem CID58197191
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name[5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H8F3NO3S/c1-16(13,14)15-5-7-3-2-6(4-12-7)8(9,10)11/h2-4H,5H2,1H3
InChIKeyZSFBTTVSYAUTFZ-UHFFFAOYSA-N
XLogP1.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate?
The IUPAC name of [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate (CID 58197191) is [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate?
The InChIKey is ZSFBTTVSYAUTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c1-16(13,14)15-5-7-3-2-6(4-12-7)8(9,10)11/h2-4H,5H2,1H3.
What are the key properties of [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate?
[5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate has a molecular weight of 255.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 58197191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).