oct-3-en-4-yl trifluoromethanesulfonate

C9H15F3O3S — CID 150001053

IUPACoct-3-en-4-yl trifluoromethanesulfonate
SMILESCCC=C(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-3-5-7-8(6-4-2)15-16(13,14)9(10,11)12/h6H,3-5,7H2,1-2H3
InChIKeyDBHKWVIUGMSDMM-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.34
Rot. Bonds6

About oct-3-en-4-yl trifluoromethanesulfonate

oct-3-en-4-yl trifluoromethanesulfonate (PubChem CID 150001053) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is oct-3-en-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Nameoct-3-en-4-yl trifluoromethanesulfonate
PubChem CID150001053
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Nameoct-3-en-4-yl trifluoromethanesulfonate
SMILESCCC=C(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-3-5-7-8(6-4-2)15-16(13,14)9(10,11)12/h6H,3-5,7H2,1-2H3
InChIKeyDBHKWVIUGMSDMM-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
CID 11734896
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202
3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate
CID 154500239
pentanoic acid;trifluoromethanesulfonic acid
CID 158887018
tributyl(trifluoromethylsulfonyloxy)phosphanium
CID 87465902
1,1-difluorobut-1-ene;pentanoic acid
CID 174479516
[(Z)-dec-3-en-4-yl] 2,2-dimethylbutanoate
CID 23024255
dibutylphosphanyl trifluoromethanesulfonate;silver
CID 174435090
[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87223937
but-2-en-2-yl trifluoromethanesulfonate
CID 58952347
ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
CID 101116690
4-methyloct-3-ene
CID 85445337

Frequently Asked Questions

What is the IUPAC name of oct-3-en-4-yl trifluoromethanesulfonate?
The IUPAC name of oct-3-en-4-yl trifluoromethanesulfonate (CID 150001053) is oct-3-en-4-yl trifluoromethanesulfonate.
What is the SMILES notation for oct-3-en-4-yl trifluoromethanesulfonate?
The canonical SMILES for oct-3-en-4-yl trifluoromethanesulfonate is CCC=C(CCCC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of oct-3-en-4-yl trifluoromethanesulfonate?
The InChIKey is DBHKWVIUGMSDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-3-5-7-8(6-4-2)15-16(13,14)9(10,11)12/h6H,3-5,7H2,1-2H3.
What are the key properties of oct-3-en-4-yl trifluoromethanesulfonate?
oct-3-en-4-yl trifluoromethanesulfonate has a molecular weight of 260.28 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-en-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 150001053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).