1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium

C26H27F2O6PS — CID 160736993

IUPAC1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium
SMILESC=C(C)C(=O)OCC(F)(F)OC(C)S(=O)(=O)[O-].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H12F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)7(11)15-4-8(9,10)16-6(3)17(12,13)14/h1-15H;6H,1,4H2,2-3H3,(H,12,13,14)
InChIKeyRVBWGFDFWADJEO-UHFFFAOYSA-N
MW536.53 g/mol
LogP3.78
Rot. Bonds9

About 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium

1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium (PubChem CID 160736993) has the molecular formula C26H27F2O6PS and a molecular weight of 536.53 g/mol. Its IUPAC name is 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium.

Molecular Properties

Compound Name1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium
PubChem CID160736993
Molecular FormulaC26H27F2O6PS
Molecular Weight536.53 g/mol
Exact Mass536.12
IUPAC Name1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium
SMILESC=C(C)C(=O)OCC(F)(F)OC(C)S(=O)(=O)[O-].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H12F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)7(11)15-4-8(9,10)16-6(3)17(12,13)14/h1-15H;6H,1,4H2,2-3H3,(H,12,13,14)
InChIKeyRVBWGFDFWADJEO-UHFFFAOYSA-N
XLogP3.78
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene
CID 174988276
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
CID 86667400
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
CID 157452640
benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 88734016
disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
CID 158266596
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium?
The IUPAC name of 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium (CID 160736993) is 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium.
What is the SMILES notation for 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium?
The canonical SMILES for 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium is C=C(C)C(=O)OCC(F)(F)OC(C)S(=O)(=O)[O-].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium?
The InChIKey is RVBWGFDFWADJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C8H12F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)7(11)15-4-8(9,10)16-6(3)17(12,13)14/h1-15H;6H,1,4H2,2-3H3,(H,12,13,14).
What are the key properties of 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium?
1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium has a molecular weight of 536.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium is sourced from PubChem (CID 160736993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).