benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate

C25H23F3O4S — CID 142635614

IUPACbenzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H](CCc1ccccc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C25H23F3O4S/c26-25(27,28)18-33(30,31)22(17-16-19-10-4-1-5-11-19)24(29)32-23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-23H,16-18H2/t22-/m1/s1
InChIKeySWSQPYVDOTZHKR-JOCHJYFZSA-N
MW476.52 g/mol
LogP5.30
Rot. Bonds9

About benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate

benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate (PubChem CID 142635614) has the molecular formula C25H23F3O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate
PubChem CID142635614
Molecular FormulaC25H23F3O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Namebenzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H](CCc1ccccc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C25H23F3O4S/c26-25(27,28)18-33(30,31)22(17-16-19-10-4-1-5-11-19)24(29)32-23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-23H,16-18H2/t22-/m1/s1
InChIKeySWSQPYVDOTZHKR-JOCHJYFZSA-N
XLogP5.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate?
The IUPAC name of benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate (CID 142635614) is benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate.
What is the SMILES notation for benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate?
The canonical SMILES for benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H](CCc1ccccc1)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate?
The InChIKey is SWSQPYVDOTZHKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23F3O4S/c26-25(27,28)18-33(30,31)22(17-16-19-10-4-1-5-11-19)24(29)32-23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22-23H,16-18H2/t22-/m1/s1.
What are the key properties of benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate?
benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate has a molecular weight of 476.52 g/mol, XLogP of 5.30, 9 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-(2,2,2-trifluoroethylsulfonyl)butanoate is sourced from PubChem (CID 142635614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).