[phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate

C14H14F3IO4S — CID 134877760

IUPAC[phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESC=CCOCCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H14F3IO4S/c1-2-11-21-12-7-6-10-18(13-8-4-3-5-9-13)22-23(19,20)14(15,16)17/h2-5,8-9H,1,7,11-12H2
InChIKeyZHWLBLJROFMKQG-UHFFFAOYSA-N
MW462.23 g/mol
LogP3.70
Rot. Bonds7

About [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate

[phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134877760) has the molecular formula C14H14F3IO4S and a molecular weight of 462.23 g/mol. Its IUPAC name is [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134877760
Molecular FormulaC14H14F3IO4S
Molecular Weight462.23 g/mol
Exact Mass461.96
IUPAC Name[phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESC=CCOCCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H14F3IO4S/c1-2-11-21-12-7-6-10-18(13-8-4-3-5-9-13)22-23(19,20)14(15,16)17/h2-5,8-9H,1,7,11-12H2
InChIKeyZHWLBLJROFMKQG-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 134877760) is [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate is C=CCOCCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is ZHWLBLJROFMKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3IO4S/c1-2-11-21-12-7-6-10-18(13-8-4-3-5-9-13)22-23(19,20)14(15,16)17/h2-5,8-9H,1,7,11-12H2.
What are the key properties of [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate?
[phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 462.23 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(4-prop-2-enoxybut-1-ynyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134877760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).