[(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate

C19H16F3NO6S — CID 11858516

IUPAC[(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16F3NO6S/c1-12(29-30(26,27)19(20,21)22)16-11-17(13-5-3-2-4-6-13)28-18(16)14-7-9-15(10-8-14)23(24)25/h2-10,17-18H,11H2,1H3/b16-12+/t17-,18-/m0/s1
InChIKeyMJDYVDDUYVINPH-VMPFUQBJSA-N
MW443.40 g/mol
LogP4.94
Rot. Bonds5

About [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate

[(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (PubChem CID 11858516) has the molecular formula C19H16F3NO6S and a molecular weight of 443.40 g/mol. Its IUPAC name is [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
PubChem CID11858516
Molecular FormulaC19H16F3NO6S
Molecular Weight443.40 g/mol
Exact Mass443.07
IUPAC Name[(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate
SMILESC/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16F3NO6S/c1-12(29-30(26,27)19(20,21)22)16-11-17(13-5-3-2-4-6-13)28-18(16)14-7-9-15(10-8-14)23(24)25/h2-10,17-18H,11H2,1H3/b16-12+/t17-,18-/m0/s1
InChIKeyMJDYVDDUYVINPH-VMPFUQBJSA-N
XLogP4.94
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate (CID 11858516) is [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is C/C(OS(=O)(=O)C(F)(F)F)=C1/C[C@@H](c2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
The InChIKey is MJDYVDDUYVINPH-VMPFUQBJSA-N. The full InChI is InChI=1S/C19H16F3NO6S/c1-12(29-30(26,27)19(20,21)22)16-11-17(13-5-3-2-4-6-13)28-18(16)14-7-9-15(10-8-14)23(24)25/h2-10,17-18H,11H2,1H3/b16-12+/t17-,18-/m0/s1.
What are the key properties of [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate?
[(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate has a molecular weight of 443.40 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(2S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-ylidene]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 11858516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).