benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate

C14H17F3O5S — CID 10316098

IUPACbenzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
SMILESCC(C)C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F3O5S/c1-10(2)8-12(22-23(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-/m0/s1
InChIKeyRMGDNLNVSBPAGS-LBPRGKRZSA-N
MW354.35 g/mol
LogP3.01
Rot. Bonds7

About benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate

benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate (PubChem CID 10316098) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
PubChem CID10316098
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Namebenzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
SMILESCC(C)C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F3O5S/c1-10(2)8-12(22-23(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-/m0/s1
InChIKeyRMGDNLNVSBPAGS-LBPRGKRZSA-N
XLogP3.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-(aminooxy)-3-methylbutanoate
CID 166628600
Benzyl 4,4,4-trifluoro-2-methylbutanoate
CID 129964542
Ethyl (2R)-4-phenyl-2-((trifluoromethanesulfonyl)oxy)butanoate
CID 10860745
Benzyl 2-trifluoromethanesulfonyloxypropionate
CID 11255392
tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 25259681
1-Phenylmethoxypropan-2-yl 2-ethylhexanoate
CID 86278333
benzyl (S)-2-trifluoromethanesulfonyloxybutyrate
CID 86622523
Benzyl 1-(fluoromethyl)-4-(((trifluoromethyl)sulfonyl)oxy)cyclohex-3-enecarboxylate
CID 118207976
benzyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 135074373
tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate
CID 135079808
Ethyl 2-(benzyloxy)propanoate
CID 561970
Methanesulfonyloxyphenylacetic acid, methyl ester
CID 572442

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate (CID 10316098) is benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate is CC(C)C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
The InChIKey is RMGDNLNVSBPAGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-10(2)8-12(22-23(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-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate has a molecular weight of 354.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate is sourced from PubChem (CID 10316098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).