ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate

C17H18BrF3O5S — CID 14900173

IUPACethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Br)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H18BrF3O5S/c1-2-25-15(22)16(11-12-7-3-4-8-13(12)18)10-6-5-9-14(16)26-27(23,24)17(19,20)21/h3-4,7-9H,2,5-6,10-11H2,1H3
InChIKeyXFILVSGHONYNHP-UHFFFAOYSA-N
MW471.29 g/mol
LogP4.48
Rot. Bonds6

About ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate

ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate (PubChem CID 14900173) has the molecular formula C17H18BrF3O5S and a molecular weight of 471.29 g/mol. Its IUPAC name is ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
PubChem CID14900173
Molecular FormulaC17H18BrF3O5S
Molecular Weight471.29 g/mol
Exact Mass470.00
IUPAC Nameethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Br)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H18BrF3O5S/c1-2-25-15(22)16(11-12-7-3-4-8-13(12)18)10-6-5-9-14(16)26-27(23,24)17(19,20)21/h3-4,7-9H,2,5-6,10-11H2,1H3
InChIKeyXFILVSGHONYNHP-UHFFFAOYSA-N
XLogP4.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 54.48
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

[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076706
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 135076707
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
CID 135075311
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 130300261
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704
diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
CID 175600018
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
1-O-tert-butyl 3-O-ethyl (3R)-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
CID 175703009

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate (CID 14900173) is ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate is CCOC(=O)C1(Cc2ccccc2Br)CCCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
The InChIKey is XFILVSGHONYNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3O5S/c1-2-25-15(22)16(11-12-7-3-4-8-13(12)18)10-6-5-9-14(16)26-27(23,24)17(19,20)21/h3-4,7-9H,2,5-6,10-11H2,1H3.
What are the key properties of ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate has a molecular weight of 471.29 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 14900173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).