benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate

C14H17F3O4S — CID 22851309

IUPACbenzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
SMILESCC(C)C[C@H](C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-10(2)8-12(22(19,20)14(15,16)17)13(18)21-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeySFYNUQGSXWVHDT-GFCCVEGCSA-N
MW338.35 g/mol
LogP3.08
Rot. Bonds6

About benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate

benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate (PubChem CID 22851309) has the molecular formula C14H17F3O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
PubChem CID22851309
Molecular FormulaC14H17F3O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Namebenzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
SMILESCC(C)C[C@H](C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4S/c1-10(2)8-12(22(19,20)14(15,16)17)13(18)21-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeySFYNUQGSXWVHDT-GFCCVEGCSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
CID 174448828
benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate
CID 162538823
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
CID 54057924
benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate
CID 87077899
benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 174385767
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
The IUPAC name of benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate (CID 22851309) is benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate.
What is the SMILES notation for benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
The canonical SMILES for benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate is CC(C)C[C@H](C(=O)OCc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
The InChIKey is SFYNUQGSXWVHDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17F3O4S/c1-10(2)8-12(22(19,20)14(15,16)17)13(18)21-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate?
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate has a molecular weight of 338.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate is sourced from PubChem (CID 22851309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).