methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate

C9H13F3O5S — CID 163382896

IUPACmethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
SMILESCCC/C(OS(=O)(=O)C(F)(F)F)=C(\C)C(=O)OC
InChIInChI=1S/C9H13F3O5S/c1-4-5-7(6(2)8(13)16-3)17-18(14,15)9(10,11)12/h4-5H2,1-3H3/b7-6-
InChIKeyRKQHPRGUEUZOOM-SREVYHEPSA-N
MW290.26 g/mol
LogP2.10
Rot. Bonds5

About methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate

methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate (PubChem CID 163382896) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
PubChem CID163382896
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Namemethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
SMILESCCC/C(OS(=O)(=O)C(F)(F)F)=C(\C)C(=O)OC
InChIInChI=1S/C9H13F3O5S/c1-4-5-7(6(2)8(13)16-3)17-18(14,15)9(10,11)12/h4-5H2,1-3H3/b7-6-
InChIKeyRKQHPRGUEUZOOM-SREVYHEPSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate (CID 163382896) is methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate is CCC/C(OS(=O)(=O)C(F)(F)F)=C(\C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
The InChIKey is RKQHPRGUEUZOOM-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13F3O5S/c1-4-5-7(6(2)8(13)16-3)17-18(14,15)9(10,11)12/h4-5H2,1-3H3/b7-6-.
What are the key properties of methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate has a molecular weight of 290.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate is sourced from PubChem (CID 163382896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).