[[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate

C22H17F3INO4S — CID 135023337

IUPAC[[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H17F3INO4S/c23-22(24,25)32(28,29)31-26(18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)30-21(27-20)17-12-6-2-7-13-17/h1-15,19-20H/t19-,20+/m0/s1
InChIKeyADTKMLAXOHWBFF-VQTJNVASSA-N
MW575.35 g/mol
LogP5.69
Rot. Bonds6

About [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate

[[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 135023337) has the molecular formula C22H17F3INO4S and a molecular weight of 575.35 g/mol. Its IUPAC name is [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID135023337
Molecular FormulaC22H17F3INO4S
Molecular Weight575.35 g/mol
Exact Mass574.99
IUPAC Name[[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H17F3INO4S/c23-22(24,25)32(28,29)31-26(18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)30-21(27-20)17-12-6-2-7-13-17/h1-15,19-20H/t19-,20+/m0/s1
InChIKeyADTKMLAXOHWBFF-VQTJNVASSA-N
XLogP5.69
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.35
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate (CID 135023337) is [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(c1ccccc1)[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccccc1)C(F)(F)F.
What is the InChIKey of [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is ADTKMLAXOHWBFF-VQTJNVASSA-N. The full InChI is InChI=1S/C22H17F3INO4S/c23-22(24,25)32(28,29)31-26(18-14-8-3-9-15-18)20-19(16-10-4-1-5-11-16)30-21(27-20)17-12-6-2-7-13-17/h1-15,19-20H/t19-,20+/m0/s1.
What are the key properties of [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
[[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 575.35 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 135023337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).