(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate

C20H14F3NO6S — CID 91280060

IUPAC(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate
SMILESO=C(Oc1ccc(OS(=O)(=O)C(F)(F)F)cn1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14F3NO6S/c21-20(22,23)31(26,27)30-16-11-12-17(24-13-16)28-19(25)29-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H
InChIKeyMESGNYZHZRUSPA-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.61
Rot. Bonds6

About (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate

(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 91280060) has the molecular formula C20H14F3NO6S and a molecular weight of 453.39 g/mol. Its IUPAC name is (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate
PubChem CID91280060
Molecular FormulaC20H14F3NO6S
Molecular Weight453.39 g/mol
Exact Mass453.05
IUPAC Name(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate
SMILESO=C(Oc1ccc(OS(=O)(=O)C(F)(F)F)cn1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14F3NO6S/c21-20(22,23)31(26,27)30-16-11-12-17(24-13-16)28-19(25)29-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H
InChIKeyMESGNYZHZRUSPA-UHFFFAOYSA-N
XLogP4.61
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.61
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 (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate (CID 91280060) is (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate is O=C(Oc1ccc(OS(=O)(=O)C(F)(F)F)cn1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is MESGNYZHZRUSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO6S/c21-20(22,23)31(26,27)30-16-11-12-17(24-13-16)28-19(25)29-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H.
What are the key properties of (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate?
(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 453.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 91280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).