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

C20H35F3O5S — CID 25232652

IUPACmethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate
SMILESCCCCCCCCCCCCCC/C(OS(=O)(=O)C(F)(F)F)=C(\C)C(=O)OC
InChIInChI=1S/C20H35F3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)19(24)27-3)28-29(25,26)20(21,22)23/h4-16H2,1-3H3/b18-17-
InChIKeySTVHBEXTRITGBB-ZCXUNETKSA-N
MW444.56 g/mol
LogP6.39
Rot. Bonds16

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

methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate (PubChem CID 25232652) has the molecular formula C20H35F3O5S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate
PubChem CID25232652
Molecular FormulaC20H35F3O5S
Molecular Weight444.56 g/mol
Exact Mass444.22
IUPAC Namemethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate
SMILESCCCCCCCCCCCCCC/C(OS(=O)(=O)C(F)(F)F)=C(\C)C(=O)OC
InChIInChI=1S/C20H35F3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)19(24)27-3)28-29(25,26)20(21,22)23/h4-16H2,1-3H3/b18-17-
InChIKeySTVHBEXTRITGBB-ZCXUNETKSA-N
XLogP6.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)heptadec-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate (CID 25232652) is methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate is CCCCCCCCCCCCCC/C(OS(=O)(=O)C(F)(F)F)=C(\C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate?
The InChIKey is STVHBEXTRITGBB-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H35F3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)19(24)27-3)28-29(25,26)20(21,22)23/h4-16H2,1-3H3/b18-17-.
What are the key properties of methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate?
methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate has a molecular weight of 444.56 g/mol, XLogP of 6.39, 16 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)heptadec-2-enoate is sourced from PubChem (CID 25232652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).