[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate

C10H12F3O5PS — CID 154620403

IUPAC[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate
SMILESCCOP(=O)(Cc1ccccc1)[18O]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3O5PS/c1-2-17-19(14,8-9-6-4-3-5-7-9)18-20(15,16)10(11,12)13/h3-7H,2,8H2,1H3/i18+2
InChIKeyQGNFZBJPZTXGSJ-GTFORLLLSA-N
MW334.24 g/mol
LogP3.28
Rot. Bonds6

About [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate

[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate (PubChem CID 154620403) has the molecular formula C10H12F3O5PS and a molecular weight of 334.24 g/mol. Its IUPAC name is [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate
PubChem CID154620403
Molecular FormulaC10H12F3O5PS
Molecular Weight334.24 g/mol
Exact Mass334.01
IUPAC Name[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate
SMILESCCOP(=O)(Cc1ccccc1)[18O]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3O5PS/c1-2-17-19(14,8-9-6-4-3-5-7-9)18-20(15,16)10(11,12)13/h3-7H,2,8H2,1H3/i18+2
InChIKeyQGNFZBJPZTXGSJ-GTFORLLLSA-N
XLogP3.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[chloro(ethoxy)phosphoryl]methylbenzene
CID 12634157
N-diethoxyphosphoryl-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 10498785
[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene
CID 174954785
(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
CID 54283121
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
[ethoxy(1-phenylethenoxy)phosphoryl]methylbenzene
CID 11324093
benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002
[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate
CID 134878587
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
2-diethoxyphosphorylethylbenzene
CID 3448525
(2,2-dichloro-2-diethoxyphosphorylethyl)benzene
CID 11141450

Frequently Asked Questions

What is the IUPAC name of [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate?
The IUPAC name of [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate (CID 154620403) is [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate.
What is the SMILES notation for [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate?
The canonical SMILES for [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate is CCOP(=O)(Cc1ccccc1)[18O]S(=O)(=O)C(F)(F)F.
What is the InChIKey of [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate?
The InChIKey is QGNFZBJPZTXGSJ-GTFORLLLSA-N. The full InChI is InChI=1S/C10H12F3O5PS/c1-2-17-19(14,8-9-6-4-3-5-7-9)18-20(15,16)10(11,12)13/h3-7H,2,8H2,1H3/i18+2.
What are the key properties of [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate?
[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate has a molecular weight of 334.24 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate is sourced from PubChem (CID 154620403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).