ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate

C14H17F3O6S — CID 18598457

IUPACethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)[C@@H](CCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O6S/c1-3-22-13(18)12(23-24(19,20)14(15,16)17)9-6-10-4-7-11(21-2)8-5-10/h4-5,7-8,12H,3,6,9H2,1-2H3/t12-/m1/s1
InChIKeyFVMKLTWICIVKSM-GFCCVEGCSA-N
MW370.35 g/mol
LogP2.43
Rot. Bonds8

About ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate

ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 18598457) has the molecular formula C14H17F3O6S and a molecular weight of 370.35 g/mol. Its IUPAC name is ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID18598457
Molecular FormulaC14H17F3O6S
Molecular Weight370.35 g/mol
Exact Mass370.07
IUPAC Nameethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)[C@@H](CCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O6S/c1-3-22-13(18)12(23-24(19,20)14(15,16)17)9-6-10-4-7-11(21-2)8-5-10/h4-5,7-8,12H,3,6,9H2,1-2H3/t12-/m1/s1
InChIKeyFVMKLTWICIVKSM-GFCCVEGCSA-N
XLogP2.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Tesaglitazar
CID 208901
Dtxcid7028699
CID 57823090
alpha,4-Dimethoxybenzenepropanoic acid
CID 69053128
Propan-2-yl 2-(4-methoxyphenyl)acetate
CID 230170
Isopropyl 3-(4-methoxyphenyl)propanoate
CID 14043099
Ethyl Difluoro-(4-methoxyphenyl)acetate
CID 10823327
methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-(4-methoxyphenyl)acetate
CID 11224402
Ethyl 2-fluoro-2-(4-methoxyphenyl)acetate
CID 13399611
Acetic acid, (p-methoxyphenyl)-, 2-fluoroethyl ester
CID 20235
Undecanoic acid, 2-((3-(4-methoxyphenyl-1-oxo-2-propenyl)oxy)-1-methylpropyl ester
CID 6448212
Butan-2-yl 2-(4-methoxyphenyl)acetate
CID 44565234
Propan-2-yl 3-(3,4-dimethoxyphenyl)propanoate
CID 56929911

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate (CID 18598457) is ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate is CCOC(=O)[C@@H](CCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is FVMKLTWICIVKSM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17F3O6S/c1-3-22-13(18)12(23-24(19,20)14(15,16)17)9-6-10-4-7-11(21-2)8-5-10/h4-5,7-8,12H,3,6,9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate?
ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 370.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-methoxyphenyl)-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 18598457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).