[4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C16H19F6NO6S2 — CID 10391240

IUPAC[4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F6NO6S2/c1-2-7-23-8-3-4-12(10-23)11-5-6-13(28-30(24,25)15(17,18)19)14(9-11)29-31(26,27)16(20,21)22/h5-6,9,12H,2-4,7-8,10H2,1H3/t12-/m1/s1
InChIKeyDDEDFIYGQWYHBZ-GFCCVEGCSA-N
MW499.45 g/mol
LogP3.73
Rot. Bonds7

About [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 10391240) has the molecular formula C16H19F6NO6S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID10391240
Molecular FormulaC16H19F6NO6S2
Molecular Weight499.45 g/mol
Exact Mass499.06
IUPAC Name[4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F6NO6S2/c1-2-7-23-8-3-4-12(10-23)11-5-6-13(28-30(24,25)15(17,18)19)14(9-11)29-31(26,27)16(20,21)22/h5-6,9,12H,2-4,7-8,10H2,1H3/t12-/m1/s1
InChIKeyDDEDFIYGQWYHBZ-GFCCVEGCSA-N
XLogP3.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 10391240) is [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1.
What is the InChIKey of [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is DDEDFIYGQWYHBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F6NO6S2/c1-2-7-23-8-3-4-12(10-23)11-5-6-13(28-30(24,25)15(17,18)19)14(9-11)29-31(26,27)16(20,21)22/h5-6,9,12H,2-4,7-8,10H2,1H3/t12-/m1/s1.
What are the key properties of [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 499.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10391240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).