1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

C24H21F3O5S2 — CID 87943586

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C6H8F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-14H;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyRMGAXYQSHLYCKG-UHFFFAOYSA-M
MW510.56 g/mol
LogP5.16
Rot. Bonds7

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (PubChem CID 87943586) has the molecular formula C24H21F3O5S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
PubChem CID87943586
Molecular FormulaC24H21F3O5S2
Molecular Weight510.56 g/mol
Exact Mass510.08
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C6H8F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-14H;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyRMGAXYQSHLYCKG-UHFFFAOYSA-M
XLogP5.16
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
CID 86667400
bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
CID 160647258
disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
CID 158266596
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium
CID 160736993
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene
CID 174988276
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (CID 87943586) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The InChIKey is RMGAXYQSHLYCKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.C6H8F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-14H;1,3H2,2H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium has a molecular weight of 510.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 87943586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).