[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate

C25H20F4INO5S — CID 87532821

IUPAC[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(I)cc2)N1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H20F4INO5S/c26-17-5-1-15(2-6-17)22(32)14-13-21-23(16-3-7-18(30)8-4-16)31(24(21)33)19-9-11-20(12-10-19)36-37(34,35)25(27,28)29/h1-12,21-23,32H,13-14H2/t21-,22?,23-/m1/s1
InChIKeyCAYATQWOMJDHQV-OJVMETQDSA-N
MW649.40 g/mol
LogP5.88
Rot. Bonds8

About [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate

[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 87532821) has the molecular formula C25H20F4INO5S and a molecular weight of 649.40 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID87532821
Molecular FormulaC25H20F4INO5S
Molecular Weight649.40 g/mol
Exact Mass649.00
IUPAC Name[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
SMILESO=C1[C@H](CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(I)cc2)N1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H20F4INO5S/c26-17-5-1-15(2-6-17)22(32)14-13-21-23(16-3-7-18(30)8-4-16)31(24(21)33)19-9-11-20(12-10-19)36-37(34,35)25(27,28)29/h1-12,21-23,32H,13-14H2/t21-,22?,23-/m1/s1
InChIKeyCAYATQWOMJDHQV-OJVMETQDSA-N
XLogP5.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.40
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate (CID 87532821) is [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate is O=C1[C@H](CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(I)cc2)N1c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is CAYATQWOMJDHQV-OJVMETQDSA-N. The full InChI is InChI=1S/C25H20F4INO5S/c26-17-5-1-15(2-6-17)22(32)14-13-21-23(16-3-7-18(30)8-4-16)31(24(21)33)19-9-11-20(12-10-19)36-37(34,35)25(27,28)29/h1-12,21-23,32H,13-14H2/t21-,22?,23-/m1/s1.
What are the key properties of [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 649.40 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87532821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).