benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate

C24H21F3O4S — CID 86746785

IUPACbenzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H](CCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H21F3O4S/c25-24(26,27)32(29,30)21(17-16-18-10-4-1-5-11-18)23(28)31-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2/t21-/m1/s1
InChIKeyYOYHXRDYEOKWSG-OAQYLSRUSA-N
MW462.49 g/mol
LogP5.26
Rot. Bonds8

About benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate

benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate (PubChem CID 86746785) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
PubChem CID86746785
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Namebenzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H](CCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H21F3O4S/c25-24(26,27)32(29,30)21(17-16-18-10-4-1-5-11-18)23(28)31-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2/t21-/m1/s1
InChIKeyYOYHXRDYEOKWSG-OAQYLSRUSA-N
XLogP5.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The IUPAC name of benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate (CID 86746785) is benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate.
What is the SMILES notation for benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The canonical SMILES for benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H](CCc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The InChIKey is YOYHXRDYEOKWSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21F3O4S/c25-24(26,27)32(29,30)21(17-16-18-10-4-1-5-11-18)23(28)31-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2/t21-/m1/s1.
What are the key properties of benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate has a molecular weight of 462.49 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate is sourced from PubChem (CID 86746785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).