[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate

C19H23F3O3S — CID 127033802

IUPAC[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate
SMILESC=C[C@@](C)(/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CCC=C(C)C
InChIInChI=1S/C19H23F3O3S/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)25-26(23,24)19(20,21)22/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
InChIKeyMVAKLNMWIHDWDY-QIXNEVBVSA-N
MW388.45 g/mol
LogP5.87
Rot. Bonds8

About [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate

[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate (PubChem CID 127033802) has the molecular formula C19H23F3O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate
PubChem CID127033802
Molecular FormulaC19H23F3O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate
SMILESC=C[C@@](C)(/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CCC=C(C)C
InChIInChI=1S/C19H23F3O3S/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)25-26(23,24)19(20,21)22/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
InChIKeyMVAKLNMWIHDWDY-QIXNEVBVSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate (CID 127033802) is [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate is C=C[C@@](C)(/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CCC=C(C)C.
What is the InChIKey of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MVAKLNMWIHDWDY-QIXNEVBVSA-N. The full InChI is InChI=1S/C19H23F3O3S/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)25-26(23,24)19(20,21)22/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1.
What are the key properties of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate?
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate has a molecular weight of 388.45 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 127033802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).