phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C19H10F6O8S2 — CID 102173483

IUPACphenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H10F6O8S2/c20-18(21,22)34(27,28)32-15-10-14(17(26)31-11-6-2-1-3-7-11)16(13-9-5-4-8-12(13)15)33-35(29,30)19(23,24)25/h1-10H
InChIKeyBLIYVCSLKNMYOI-UHFFFAOYSA-N
MW544.40 g/mol
LogP4.52
Rot. Bonds6

About phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 102173483) has the molecular formula C19H10F6O8S2 and a molecular weight of 544.40 g/mol. Its IUPAC name is phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID102173483
Molecular FormulaC19H10F6O8S2
Molecular Weight544.40 g/mol
Exact Mass543.97
IUPAC Namephenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H10F6O8S2/c20-18(21,22)34(27,28)32-15-10-14(17(26)31-11-6-2-1-3-7-11)16(13-9-5-4-8-12(13)15)33-35(29,30)19(23,24)25/h1-10H
InChIKeyBLIYVCSLKNMYOI-UHFFFAOYSA-N
XLogP4.52
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 102173483) is phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is O=C(Oc1ccccc1)c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is BLIYVCSLKNMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8S2/c20-18(21,22)34(27,28)32-15-10-14(17(26)31-11-6-2-1-3-7-11)16(13-9-5-4-8-12(13)15)33-35(29,30)19(23,24)25/h1-10H.
What are the key properties of phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 544.40 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 102173483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).