[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate

C11H14F3O5PS — CID 157202526

IUPAC[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(CP(C)(C)=O)c1
InChIInChI=1S/C11H14F3O5PS/c1-18-9-4-5-10(8(6-9)7-20(2,3)15)19-21(16,17)11(12,13)14/h4-6H,7H2,1-3H3
InChIKeyAQYRGCPMWXFQDY-UHFFFAOYSA-N
MW346.26 g/mol
LogP3.05
Rot. Bonds5

About [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate

[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 157202526) has the molecular formula C11H14F3O5PS and a molecular weight of 346.26 g/mol. Its IUPAC name is [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
PubChem CID157202526
Molecular FormulaC11H14F3O5PS
Molecular Weight346.26 g/mol
Exact Mass346.03
IUPAC Name[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(CP(C)(C)=O)c1
InChIInChI=1S/C11H14F3O5PS/c1-18-9-4-5-10(8(6-9)7-20(2,3)15)19-21(16,17)11(12,13)14/h4-6H,7H2,1-3H3
InChIKeyAQYRGCPMWXFQDY-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate
CID 174355923
(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
CID 22131341
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
[2-[2-[(2S,7aR)-2-hydroxy-5,7a-dimethyl-1,2,3,7-tetrahydroinden-4-yl]ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
CID 164674047
[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate
CID 58828520
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate (CID 157202526) is [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(CP(C)(C)=O)c1.
What is the InChIKey of [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is AQYRGCPMWXFQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3O5PS/c1-18-9-4-5-10(8(6-9)7-20(2,3)15)19-21(16,17)11(12,13)14/h4-6H,7H2,1-3H3.
What are the key properties of [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate?
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 346.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 157202526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).