ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate

C10H15F3O5S — CID 87058093

IUPACethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
SMILESCCOC(=O)/C=C(/CC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O5S/c1-4-17-9(14)6-8(5-7(2)3)18-19(15,16)10(11,12)13/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyMBKJDEVBADNJNO-VURMDHGXSA-N
MW304.29 g/mol
LogP2.35
Rot. Bonds6

About ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate

ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate (PubChem CID 87058093) has the molecular formula C10H15F3O5S and a molecular weight of 304.29 g/mol. Its IUPAC name is ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
PubChem CID87058093
Molecular FormulaC10H15F3O5S
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Nameethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
SMILESCCOC(=O)/C=C(/CC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O5S/c1-4-17-9(14)6-8(5-7(2)3)18-19(15,16)10(11,12)13/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyMBKJDEVBADNJNO-VURMDHGXSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.35
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 ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
The IUPAC name of ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate (CID 87058093) is ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate.
What is the SMILES notation for ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
The canonical SMILES for ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate is CCOC(=O)/C=C(/CC(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
The InChIKey is MBKJDEVBADNJNO-VURMDHGXSA-N. The full InChI is InChI=1S/C10H15F3O5S/c1-4-17-9(14)6-8(5-7(2)3)18-19(15,16)10(11,12)13/h6-7H,4-5H2,1-3H3/b8-6-.
What are the key properties of ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate?
ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate has a molecular weight of 304.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate is sourced from PubChem (CID 87058093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).