[2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate

C13H13F6NO6S2 — CID 135073754

IUPAC[2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1N(C1CCOCC1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)20(9-5-7-25-8-6-9)10-3-1-2-4-11(10)26-28(23,24)13(17,18)19/h1-4,9H,5-8H2
InChIKeyHDEWKNSCVQDRGY-UHFFFAOYSA-N
MW457.37 g/mol
LogP2.75
Rot. Bonds5

About [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate

[2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 135073754) has the molecular formula C13H13F6NO6S2 and a molecular weight of 457.37 g/mol. Its IUPAC name is [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate
PubChem CID135073754
Molecular FormulaC13H13F6NO6S2
Molecular Weight457.37 g/mol
Exact Mass457.01
IUPAC Name[2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1N(C1CCOCC1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)20(9-5-7-25-8-6-9)10-3-1-2-4-11(10)26-28(23,24)13(17,18)19/h1-4,9H,5-8H2
InChIKeyHDEWKNSCVQDRGY-UHFFFAOYSA-N
XLogP2.75
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Trifluoromethanesulfonic acid 4-morpholinophenyl ester
CID 11404136
[2-[Cycloheptyl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate
CID 101578551
3-Morpholin-4-ylphenyl trifluoromethanesulfonate
CID 17982677
2-Morpholin-4-ylphenyl trifluoromethanesulfonate
CID 17982864
[1,1,2,2,3,3-Hexafluoro-3-(4-piperidin-1-ylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 59302261
[4-(Oxan-4-ylamino)phenyl] trifluoromethanesulfonate
CID 87679242
[2-(1,1-Dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate
CID 87759008
[2-(1,1-Dihydroxythiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate
CID 87759009
(2-Piperidin-1-ylphenyl) trifluoromethanesulfonate
CID 89422749
[2-(4-Methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
CID 141017415
[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]phenyl] trifluoromethanesulfonate
CID 162358206
4-(Trifluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 11832368

Frequently Asked Questions

What is the IUPAC name of [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate (CID 135073754) is [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1N(C1CCOCC1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is HDEWKNSCVQDRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)20(9-5-7-25-8-6-9)10-3-1-2-4-11(10)26-28(23,24)13(17,18)19/h1-4,9H,5-8H2.
What are the key properties of [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate?
[2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 457.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135073754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).