[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate

C19H16F3NO4S — CID 143668979

IUPAC[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate
SMILESC=CCc1ccc([C@@H]2CC(=O)N2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H16F3NO4S/c1-2-3-13-4-6-14(7-5-13)17-12-18(24)23(17)15-8-10-16(11-9-15)27-28(25,26)19(20,21)22/h2,4-11,17H,1,3,12H2/t17-/m0/s1
InChIKeySPNPEGLBUMVUHU-KRWDZBQOSA-N
MW411.40 g/mol
LogP4.12
Rot. Bonds6

About [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate

[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 143668979) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID143668979
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate
SMILESC=CCc1ccc([C@@H]2CC(=O)N2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H16F3NO4S/c1-2-3-13-4-6-14(7-5-13)17-12-18(24)23(17)15-8-10-16(11-9-15)27-28(25,26)19(20,21)22/h2,4-11,17H,1,3,12H2/t17-/m0/s1
InChIKeySPNPEGLBUMVUHU-KRWDZBQOSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 143669022
(4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 10882566
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961457
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
CID 86600253
1-(4-hydroxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 143669012
[4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 143377501
4-(4-bromophenyl)-1-phenylazetidin-2-one
CID 22142286
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 176842632
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 11398616

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate (CID 143668979) is [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate is C=CCc1ccc([C@@H]2CC(=O)N2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is SPNPEGLBUMVUHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c1-2-3-13-4-6-14(7-5-13)17-12-18(24)23(17)15-8-10-16(11-9-15)27-28(25,26)19(20,21)22/h2,4-11,17H,1,3,12H2/t17-/m0/s1.
What are the key properties of [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate?
[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 411.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 143668979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).