ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate

C15H17F3O5S — CID 87464184

IUPACethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate
SMILESCCOC(=O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CCCC2
InChIInChI=1S/C15H17F3O5S/c1-2-22-14(19)9-11-8-12(23-24(20,21)15(16,17)18)7-10-5-3-4-6-13(10)11/h7-8H,2-6,9H2,1H3
InChIKeyFMWKAGCNUBBNGK-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate

ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate (PubChem CID 87464184) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate
PubChem CID87464184
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Nameethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate
SMILESCCOC(=O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CCCC2
InChIInChI=1S/C15H17F3O5S/c1-2-22-14(19)9-11-8-12(23-24(20,21)15(16,17)18)7-10-5-3-4-6-13(10)11/h7-8H,2-6,9H2,1H3
InChIKeyFMWKAGCNUBBNGK-UHFFFAOYSA-N
XLogP2.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.90
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'}

Analyze ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate 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 ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate (CID 87464184) is ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate is CCOC(=O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate?
The InChIKey is FMWKAGCNUBBNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c1-2-22-14(19)9-11-8-12(23-24(20,21)15(16,17)18)7-10-5-3-4-6-13(10)11/h7-8H,2-6,9H2,1H3.
What are the key properties of ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate?
ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate has a molecular weight of 366.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 87464184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).