(2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine

C25H22F3NO3S — CID 134954820

IUPAC(2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22F3NO3S/c1-3-24(20-7-5-4-6-8-20)17-32-23(19-11-13-21(14-12-19)25(26,27)28)29(24)33(30,31)22-15-9-18(2)10-16-22/h3-16,23H,1,17H2,2H3/t23-,24+/m1/s1
InChIKeyYEJXRKPUAFGDCC-RPWUZVMVSA-N
MW473.52 g/mol
LogP5.82
Rot. Bonds5

About (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine

(2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine (PubChem CID 134954820) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
PubChem CID134954820
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name(2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
SMILESC=C[C@@]1(c2ccccc2)CO[C@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22F3NO3S/c1-3-24(20-7-5-4-6-8-20)17-32-23(19-11-13-21(14-12-19)25(26,27)28)29(24)33(30,31)22-15-9-18(2)10-16-22/h3-16,23H,1,17H2,2H3/t23-,24+/m1/s1
InChIKeyYEJXRKPUAFGDCC-RPWUZVMVSA-N
XLogP5.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine?
The IUPAC name of (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine (CID 134954820) is (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine.
What is the SMILES notation for (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine?
The canonical SMILES for (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine is C=C[C@@]1(c2ccccc2)CO[C@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine?
The InChIKey is YEJXRKPUAFGDCC-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H22F3NO3S/c1-3-24(20-7-5-4-6-8-20)17-32-23(19-11-13-21(14-12-19)25(26,27)28)29(24)33(30,31)22-15-9-18(2)10-16-22/h3-16,23H,1,17H2,2H3/t23-,24+/m1/s1.
What are the key properties of (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine?
(2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine has a molecular weight of 473.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine is sourced from PubChem (CID 134954820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).