methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate

C14H19F3O5S — CID 101415145

IUPACmethyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
SMILESC=C(C)CCC1(C(=O)OC)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H19F3O5S/c1-10(2)7-9-13(12(18)21-3)8-5-4-6-11(13)22-23(19,20)14(15,16)17/h6H,1,4-5,7-9H2,2-3H3
InChIKeySYLJPGDHQCPETB-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.44
Rot. Bonds6

About methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate

methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate (PubChem CID 101415145) has the molecular formula C14H19F3O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
PubChem CID101415145
Molecular FormulaC14H19F3O5S
Molecular Weight356.36 g/mol
Exact Mass356.09
IUPAC Namemethyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
SMILESC=C(C)CCC1(C(=O)OC)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H19F3O5S/c1-10(2)7-9-13(12(18)21-3)8-5-4-6-11(13)22-23(19,20)14(15,16)17/h6H,1,4-5,7-9H2,2-3H3
InChIKeySYLJPGDHQCPETB-UHFFFAOYSA-N
XLogP3.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
CID 13346573
methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate
CID 11395284
ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 14900173
dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
CID 10918341
[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076706
[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076854
(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
CID 10567393
[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 23642976
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704
1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid
CID 103575013
(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
methyl 2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohept-2-ene-1-carboxylate
CID 11324801

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate (CID 101415145) is methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate is C=C(C)CCC1(C(=O)OC)CCCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
The InChIKey is SYLJPGDHQCPETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O5S/c1-10(2)7-9-13(12(18)21-3)8-5-4-6-11(13)22-23(19,20)14(15,16)17/h6H,1,4-5,7-9H2,2-3H3.
What are the key properties of methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate?
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate has a molecular weight of 356.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101415145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).