ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate

C17H20F4O5S — CID 144726831

IUPACethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate
SMILESCC.COC(=O)C1(c2cccc(F)c2C)C=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H14F4O5S.C2H6/c1-9-11(4-3-5-12(9)16)14(13(20)23-2)7-6-10(8-14)24-25(21,22)15(17,18)19;1-2/h3-5,8H,6-7H2,1-2H3;1-2H3
InChIKeyMZAPEHPRTUFGOK-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.12
Rot. Bonds4

About ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate

ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate (PubChem CID 144726831) has the molecular formula C17H20F4O5S and a molecular weight of 412.40 g/mol. Its IUPAC name is ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate
PubChem CID144726831
Molecular FormulaC17H20F4O5S
Molecular Weight412.40 g/mol
Exact Mass412.10
IUPAC Nameethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate
SMILESCC.COC(=O)C1(c2cccc(F)c2C)C=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H14F4O5S.C2H6/c1-9-11(4-3-5-12(9)16)14(13(20)23-2)7-6-10(8-14)24-25(21,22)15(17,18)19;1-2/h3-5,8H,6-7H2,1-2H3;1-2H3
InChIKeyMZAPEHPRTUFGOK-UHFFFAOYSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.12
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

methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate
CID 118559973
(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
CID 157169235
(1R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-phenylcyclopent-2-ene-1-carboxamide
CID 86302815
dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
CID 10918341
(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
CID 162258789
methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane
CID 158141420
methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate
CID 118559921
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
1-(3-fluoro-2-methylphenyl)cyclopropan-1-ol
CID 117276386
spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
CID 122573938
[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 150145771
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate?
The IUPAC name of ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate (CID 144726831) is ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate is CC.COC(=O)C1(c2cccc(F)c2C)C=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate?
The InChIKey is MZAPEHPRTUFGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O5S.C2H6/c1-9-11(4-3-5-12(9)16)14(13(20)23-2)7-6-10(8-14)24-25(21,22)15(17,18)19;1-2/h3-5,8H,6-7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate?
ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 144726831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).