[(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate

C14H15F3O5S — CID 134948143

IUPAC[(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate
SMILESC=C/C(=C/COCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H15F3O5S/c1-3-12(22-23(18,19)14(15,16)17)8-9-21-10-11-4-6-13(20-2)7-5-11/h3-8H,1,9-10H2,2H3/b12-8-
InChIKeyVZLREQRFVVICES-WQLSENKSSA-N
MW352.33 g/mol
LogP3.15
Rot. Bonds8

About [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate

[(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate (PubChem CID 134948143) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate
PubChem CID134948143
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Name[(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate
SMILESC=C/C(=C/COCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H15F3O5S/c1-3-12(22-23(18,19)14(15,16)17)8-9-21-10-11-4-6-13(20-2)7-5-11/h3-8H,1,9-10H2,2H3/b12-8-
InChIKeyVZLREQRFVVICES-WQLSENKSSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.15
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-Methoxybenzyl acetate
CID 7695
2,2,2-Trifluoro-1-(4-methoxyphenyl)ethan-1-ol
CID 244560
p-Methoxymethylanisole
CID 73689
1-Methoxy-4-(phenoxymethyl)benzene
CID 254150
Potassium trifluoro((((4-methoxyphenyl)methoxy)methyl))boranuide
CID 46902164
4-(Trifluoromethoxy)benzenemethanol
CID 137184
1-(Difluoromethyl)-4-methoxybenzene
CID 640454
alpha,alpha-Difluoro-p-methylanisole
CID 74104
1-Methoxy-4-(trifluoromethyl)benzene
CID 600604
4-(4,4,5,5,6,6,7,7,7-Nonafluoroheptyloxy)benzyl alcohol
CID 16211017
4-(Difluoromethoxy)benzyl alcohol
CID 2736996
(4-(2,2,2-Trifluoroethoxy)phenyl)methanol
CID 24975876

Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate (CID 134948143) is [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate is C=C/C(=C/COCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate?
The InChIKey is VZLREQRFVVICES-WQLSENKSSA-N. The full InChI is InChI=1S/C14H15F3O5S/c1-3-12(22-23(18,19)14(15,16)17)8-9-21-10-11-4-6-13(20-2)7-5-11/h3-8H,1,9-10H2,2H3/b12-8-.
What are the key properties of [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate?
[(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate has a molecular weight of 352.33 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134948143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).