[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate

C30H28F3O3PS — CID 134977072

IUPAC[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCc1ccc(/C=C\CCP(OS(=O)(=O)C(F)(F)F)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28F3O3PS/c1-25-20-22-26(23-21-25)13-11-12-24-37(27-14-5-2-6-15-27,28-16-7-3-8-17-28,29-18-9-4-10-19-29)36-38(34,35)30(31,32)33/h2-11,13-23H,12,24H2,1H3/b13-11-
InChIKeyQTZBFBBGCHXLAI-QBFSEMIESA-N
MW556.59 g/mol
LogP6.71
Rot. Bonds9

About [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate

[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 134977072) has the molecular formula C30H28F3O3PS and a molecular weight of 556.59 g/mol. Its IUPAC name is [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID134977072
Molecular FormulaC30H28F3O3PS
Molecular Weight556.59 g/mol
Exact Mass556.14
IUPAC Name[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCc1ccc(/C=C\CCP(OS(=O)(=O)C(F)(F)F)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28F3O3PS/c1-25-20-22-26(23-21-25)13-11-12-24-37(27-14-5-2-6-15-27,28-16-7-3-8-17-28,29-18-9-4-10-19-29)36-38(34,35)30(31,32)33/h2-11,13-23H,12,24H2,1H3/b13-11-
InChIKeyQTZBFBBGCHXLAI-QBFSEMIESA-N
XLogP6.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate (CID 134977072) is [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate is Cc1ccc(/C=C\CCP(OS(=O)(=O)C(F)(F)F)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is QTZBFBBGCHXLAI-QBFSEMIESA-N. The full InChI is InChI=1S/C30H28F3O3PS/c1-25-20-22-26(23-21-25)13-11-12-24-37(27-14-5-2-6-15-27,28-16-7-3-8-17-28,29-18-9-4-10-19-29)36-38(34,35)30(31,32)33/h2-11,13-23H,12,24H2,1H3/b13-11-.
What are the key properties of [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate?
[[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 556.59 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-4-(4-methylphenyl)but-3-enyl]-triphenyl-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134977072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).