benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate

C25H23F3O4S — CID 142635620

IUPACbenzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate
SMILESCS(=O)(=O)[C@](CCc1ccccc1)(C(=O)OC(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H23F3O4S/c1-33(30,31)24(25(26,27)28,18-17-19-11-5-2-6-12-19)23(29)32-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t24-/m1/s1
InChIKeyZWHSLMZYBMDVHO-XMMPIXPASA-N
MW476.52 g/mol
LogP5.30
Rot. Bonds8

About benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate

benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate (PubChem CID 142635620) has the molecular formula C25H23F3O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate
PubChem CID142635620
Molecular FormulaC25H23F3O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Namebenzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate
SMILESCS(=O)(=O)[C@](CCc1ccccc1)(C(=O)OC(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H23F3O4S/c1-33(30,31)24(25(26,27)28,18-17-19-11-5-2-6-12-19)23(29)32-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t24-/m1/s1
InChIKeyZWHSLMZYBMDVHO-XMMPIXPASA-N
XLogP5.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate?
The IUPAC name of benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate (CID 142635620) is benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate is CS(=O)(=O)[C@](CCc1ccccc1)(C(=O)OC(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZWHSLMZYBMDVHO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23F3O4S/c1-33(30,31)24(25(26,27)28,18-17-19-11-5-2-6-12-19)23(29)32-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t24-/m1/s1.
What are the key properties of benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate?
benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate has a molecular weight of 476.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 142635620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).