[2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C18H10F6O6S2 — CID 11113847

IUPAC[2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C18H10F6O6S2/c19-17(20,21)31(25,26)29-14-9-4-10-15(30-32(27,28)18(22,23)24)16(14)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H
InChIKeyWBCPUHXLLXNLMY-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.96
Rot. Bonds5

About [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 11113847) has the molecular formula C18H10F6O6S2 and a molecular weight of 500.39 g/mol. Its IUPAC name is [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID11113847
Molecular FormulaC18H10F6O6S2
Molecular Weight500.39 g/mol
Exact Mass499.98
IUPAC Name[2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C18H10F6O6S2/c19-17(20,21)31(25,26)29-14-9-4-10-15(30-32(27,28)18(22,23)24)16(14)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H
InChIKeyWBCPUHXLLXNLMY-UHFFFAOYSA-N
XLogP4.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 11113847) is [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is WBCPUHXLLXNLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6O6S2/c19-17(20,21)31(25,26)29-14-9-4-10-15(30-32(27,28)18(22,23)24)16(14)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H.
What are the key properties of [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 500.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-naphthalen-1-yl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11113847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).