[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate

C19H16F6O6S — CID 11477293

IUPAC[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate
SMILESO=C(O[C@H](COCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16F6O6S/c20-18(21,22)16(31-32(27,28)19(23,24)25)15(12-29-11-13-7-3-1-4-8-13)30-17(26)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
InChIKeyFORZMSNVEXYZGB-HZPDHXFCSA-N
MW486.39 g/mol
LogP4.23
Rot. Bonds9

About [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate

[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate (PubChem CID 11477293) has the molecular formula C19H16F6O6S and a molecular weight of 486.39 g/mol. Its IUPAC name is [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate
PubChem CID11477293
Molecular FormulaC19H16F6O6S
Molecular Weight486.39 g/mol
Exact Mass486.06
IUPAC Name[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate
SMILESO=C(O[C@H](COCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16F6O6S/c20-18(21,22)16(31-32(27,28)19(23,24)25)15(12-29-11-13-7-3-1-4-8-13)30-17(26)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
InChIKeyFORZMSNVEXYZGB-HZPDHXFCSA-N
XLogP4.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.23
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 [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate?
The IUPAC name of [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate (CID 11477293) is [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate?
The canonical SMILES for [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate is O=C(O[C@H](COCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate?
The InChIKey is FORZMSNVEXYZGB-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H16F6O6S/c20-18(21,22)16(31-32(27,28)19(23,24)25)15(12-29-11-13-7-3-1-4-8-13)30-17(26)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1.
What are the key properties of [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate?
[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate has a molecular weight of 486.39 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate is sourced from PubChem (CID 11477293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).