ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate

C16H14F8O5S — CID 178085575

IUPACethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(C(F)(F)F)CC1c1ccc(F)c(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F8O5S/c1-2-28-14(25)10-6-7(15(19,20)21)5-9(10)8-3-4-11(17)12(18)13(8)29-30(26,27)16(22,23)24/h3-4,7,9-10H,2,5-6H2,1H3
InChIKeySOSAYTWMHLPBAE-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.43
Rot. Bonds5

About ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate

ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate (PubChem CID 178085575) has the molecular formula C16H14F8O5S and a molecular weight of 470.33 g/mol. Its IUPAC name is ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate
PubChem CID178085575
Molecular FormulaC16H14F8O5S
Molecular Weight470.33 g/mol
Exact Mass470.04
IUPAC Nameethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(C(F)(F)F)CC1c1ccc(F)c(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F8O5S/c1-2-28-14(25)10-6-7(15(19,20)21)5-9(10)8-3-4-11(17)12(18)13(8)29-30(26,27)16(22,23)24/h3-4,7,9-10H,2,5-6H2,1H3
InChIKeySOSAYTWMHLPBAE-UHFFFAOYSA-N
XLogP4.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.43
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

ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate
CID 173489747
ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate
CID 87938295
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
ethyl 2-(4-hydroxy-2,3-dimethylphenyl)cyclopropane-1-carboxylate
CID 90118005
ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate
CID 171477401
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
CID 86692379
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 134162418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate (CID 178085575) is ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate is CCOC(=O)C1CC(C(F)(F)F)CC1c1ccc(F)c(F)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate?
The InChIKey is SOSAYTWMHLPBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F8O5S/c1-2-28-14(25)10-6-7(15(19,20)21)5-9(10)8-3-4-11(17)12(18)13(8)29-30(26,27)16(22,23)24/h3-4,7,9-10H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate?
ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate has a molecular weight of 470.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,4-difluoro-2-(trifluoromethylsulfonyloxy)phenyl]-4-(trifluoromethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 178085575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).