[phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate

C16H13F6NO6S2 — CID 87558462

IUPAC[phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(NC(OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F6NO6S2/c17-15(18,19)30(24,25)28-13(11-7-3-1-4-8-11)23-14(12-9-5-2-6-10-12)29-31(26,27)16(20,21)22/h1-10,13-14,23H
InChIKeyZIEOBNGZNBCXBW-UHFFFAOYSA-N
MW493.40 g/mol
LogP3.71
Rot. Bonds8

About [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate

[phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate (PubChem CID 87558462) has the molecular formula C16H13F6NO6S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate
PubChem CID87558462
Molecular FormulaC16H13F6NO6S2
Molecular Weight493.40 g/mol
Exact Mass493.01
IUPAC Name[phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(NC(OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F6NO6S2/c17-15(18,19)30(24,25)28-13(11-7-3-1-4-8-11)23-14(12-9-5-2-6-10-12)29-31(26,27)16(20,21)22/h1-10,13-14,23H
InChIKeyZIEOBNGZNBCXBW-UHFFFAOYSA-N
XLogP3.71
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate?
The IUPAC name of [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate (CID 87558462) is [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate?
The canonical SMILES for [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate is O=S(=O)(OC(NC(OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate?
The InChIKey is ZIEOBNGZNBCXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO6S2/c17-15(18,19)30(24,25)28-13(11-7-3-1-4-8-11)23-14(12-9-5-2-6-10-12)29-31(26,27)16(20,21)22/h1-10,13-14,23H.
What are the key properties of [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate?
[phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate has a molecular weight of 493.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[[phenyl(trifluoromethylsulfonyloxy)methyl]amino]methyl] trifluoromethanesulfonate is sourced from PubChem (CID 87558462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).