[(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate

C8H12F3N3O5S — CID 89434863

IUPAC[(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCCO[C@@H]1[C@@H](OS(=O)(=O)C(F)(F)F)CO[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C8H12F3N3O5S/c1-2-17-7-5(3-13-14-12)18-4-6(7)19-20(15,16)8(9,10)11/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyBMOQFOIXSGHXCB-VQVTYTSYSA-N
MW319.26 g/mol
LogP1.34
Rot. Bonds6

About [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate

[(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 89434863) has the molecular formula C8H12F3N3O5S and a molecular weight of 319.26 g/mol. Its IUPAC name is [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID89434863
Molecular FormulaC8H12F3N3O5S
Molecular Weight319.26 g/mol
Exact Mass319.04
IUPAC Name[(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCCO[C@@H]1[C@@H](OS(=O)(=O)C(F)(F)F)CO[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C8H12F3N3O5S/c1-2-17-7-5(3-13-14-12)18-4-6(7)19-20(15,16)8(9,10)11/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyBMOQFOIXSGHXCB-VQVTYTSYSA-N
XLogP1.34
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate (CID 89434863) is [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate is CCO[C@@H]1[C@@H](OS(=O)(=O)C(F)(F)F)CO[C@@H]1CN=[N+]=[N-].
What is the InChIKey of [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is BMOQFOIXSGHXCB-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H12F3N3O5S/c1-2-17-7-5(3-13-14-12)18-4-6(7)19-20(15,16)8(9,10)11/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate?
[(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 319.26 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89434863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).