[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

C7H7F6NO5S2 — CID 88904070

IUPAC[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C7H7F6NO5S2/c8-6(9,10)20(15,16)14-3-1-5(2-4-14)19-21(17,18)7(11,12)13/h1H,2-4H2
InChIKeyGWVRITZWJJAWKH-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.29
Rot. Bonds3

About [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate

[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 88904070) has the molecular formula C7H7F6NO5S2 and a molecular weight of 363.26 g/mol. Its IUPAC name is [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
PubChem CID88904070
Molecular FormulaC7H7F6NO5S2
Molecular Weight363.26 g/mol
Exact Mass362.97
IUPAC Name[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C7H7F6NO5S2/c8-6(9,10)20(15,16)14-3-1-5(2-4-14)19-21(17,18)7(11,12)13/h1H,2-4H2
InChIKeyGWVRITZWJJAWKH-UHFFFAOYSA-N
XLogP1.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 11379577
CID 11379577
CID 53729494
CID 53729494
CID 89078468
CID 89078468
CID 141130589
CID 141130589
CID 144240853
CID 144240853
CID 176620615
CID 176620615

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate (CID 88904070) is [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is GWVRITZWJJAWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6NO5S2/c8-6(9,10)20(15,16)14-3-1-5(2-4-14)19-21(17,18)7(11,12)13/h1H,2-4H2.
What are the key properties of [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate?
[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 363.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88904070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).