ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate

C21H19F3O6S — CID 170051014

IUPACethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)CC=C2
InChIInChI=1S/C21H19F3O6S/c1-2-28-20(25)12-16-6-3-4-9-18(16)29-13-14-10-15-7-5-8-17(15)19(11-14)30-31(26,27)21(22,23)24/h3-7,9-11H,2,8,12-13H2,1H3
InChIKeySMNDGYMNJXWVRX-UHFFFAOYSA-N
MW456.44 g/mol
LogP4.17
Rot. Bonds8

About ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate (PubChem CID 170051014) has the molecular formula C21H19F3O6S and a molecular weight of 456.44 g/mol. Its IUPAC name is ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate
PubChem CID170051014
Molecular FormulaC21H19F3O6S
Molecular Weight456.44 g/mol
Exact Mass456.09
IUPAC Nameethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)CC=C2
InChIInChI=1S/C21H19F3O6S/c1-2-28-20(25)12-16-6-3-4-9-18(16)29-13-14-10-15-7-5-8-17(15)19(11-14)30-31(26,27)21(22,23)24/h3-7,9-11H,2,8,12-13H2,1H3
InChIKeySMNDGYMNJXWVRX-UHFFFAOYSA-N
XLogP4.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.17
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'}

Analyze ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
ethyl 2-[2-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 11974612
ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590499
ethyl 2-[2-[(8-bromoquinolin-6-yl)methoxy]phenyl]acetate
CID 139561384
ethyl 2-[2-[(7-cyclohexa-1,5-dien-1-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 156724795
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561139
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
CID 156570065
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate (CID 170051014) is ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)CC=C2.
What is the InChIKey of ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate?
The InChIKey is SMNDGYMNJXWVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O6S/c1-2-28-20(25)12-16-6-3-4-9-18(16)29-13-14-10-15-7-5-8-17(15)19(11-14)30-31(26,27)21(22,23)24/h3-7,9-11H,2,8,12-13H2,1H3.
What are the key properties of ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate has a molecular weight of 456.44 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170051014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).