[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate

C16H16F3O6PS — CID 18342342

IUPAC[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate
SMILESCOP(=O)(OC)c1cc(-c2ccc(C)cc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3O6PS/c1-11-4-6-12(7-5-11)13-8-9-14(25-27(21,22)16(17,18)19)15(10-13)26(20,23-2)24-3/h4-10H,1-3H3
InChIKeyAZDMYLVLMJMXDE-UHFFFAOYSA-N
MW424.33 g/mol
LogP4.00
Rot. Bonds6

About [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate

[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 18342342) has the molecular formula C16H16F3O6PS and a molecular weight of 424.33 g/mol. Its IUPAC name is [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID18342342
Molecular FormulaC16H16F3O6PS
Molecular Weight424.33 g/mol
Exact Mass424.04
IUPAC Name[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate
SMILESCOP(=O)(OC)c1cc(-c2ccc(C)cc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3O6PS/c1-11-4-6-12(7-5-11)13-8-9-14(25-27(21,22)16(17,18)19)15(10-13)26(20,23-2)24-3/h4-10H,1-3H3
InChIKeyAZDMYLVLMJMXDE-UHFFFAOYSA-N
XLogP4.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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 [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate (CID 18342342) is [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate is COP(=O)(OC)c1cc(-c2ccc(C)cc2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is AZDMYLVLMJMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3O6PS/c1-11-4-6-12(7-5-11)13-8-9-14(25-27(21,22)16(17,18)19)15(10-13)26(20,23-2)24-3/h4-10H,1-3H3.
What are the key properties of [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate?
[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 424.33 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18342342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).