[2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate

C20H24F3O7PS — CID 134977518

IUPAC[2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate
SMILESCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H24F3O7PS/c1-3-5-13-31(24,27-4-2)28-15-16-9-8-10-17(14-16)29-18-11-6-7-12-19(18)30-32(25,26)20(21,22)23/h6-12,14H,3-5,13,15H2,1-2H3
InChIKeyBHNWBZLMNLZAAU-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.25
Rot. Bonds12

About [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate

[2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate (PubChem CID 134977518) has the molecular formula C20H24F3O7PS and a molecular weight of 496.44 g/mol. Its IUPAC name is [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate
PubChem CID134977518
Molecular FormulaC20H24F3O7PS
Molecular Weight496.44 g/mol
Exact Mass496.09
IUPAC Name[2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate
SMILESCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H24F3O7PS/c1-3-5-13-31(24,27-4-2)28-15-16-9-8-10-17(14-16)29-18-11-6-7-12-19(18)30-32(25,26)20(21,22)23/h6-12,14H,3-5,13,15H2,1-2H3
InChIKeyBHNWBZLMNLZAAU-UHFFFAOYSA-N
XLogP6.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate (CID 134977518) is [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate is CCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate?
The InChIKey is BHNWBZLMNLZAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3O7PS/c1-3-5-13-31(24,27-4-2)28-15-16-9-8-10-17(14-16)29-18-11-6-7-12-19(18)30-32(25,26)20(21,22)23/h6-12,14H,3-5,13,15H2,1-2H3.
What are the key properties of [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate?
[2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate has a molecular weight of 496.44 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[butyl(ethoxy)phosphoryl]oxymethyl]phenoxy]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134977518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).