1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium

C24H20F2O5S2 — CID 86667400

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc(-c2cccc3[sH+]c4ccccc4c23)cc1
InChIInChI=1S/C18H12S.C6H8F2O5S/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)15-9-4-5-11-16(15)19-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-12H;1,3H2,2H3,(H,10,11,12)
InChIKeyXWRLFRAERDBKFQ-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.70
Rot. Bonds5

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium (PubChem CID 86667400) has the molecular formula C24H20F2O5S2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
PubChem CID86667400
Molecular FormulaC24H20F2O5S2
Molecular Weight490.55 g/mol
Exact Mass490.07
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc(-c2cccc3[sH+]c4ccccc4c23)cc1
InChIInChI=1S/C18H12S.C6H8F2O5S/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)15-9-4-5-11-16(15)19-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-12H;1,3H2,2H3,(H,10,11,12)
InChIKeyXWRLFRAERDBKFQ-UHFFFAOYSA-N
XLogP5.70
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.70
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
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
CID 158266596
1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium
CID 160736993
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
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173381208
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734
(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene
CID 174988276
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
CID 170527081
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium (CID 86667400) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc(-c2cccc3[sH+]c4ccccc4c23)cc1.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
The InChIKey is XWRLFRAERDBKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S.C6H8F2O5S/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)15-9-4-5-11-16(15)19-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-12H;1,3H2,2H3,(H,10,11,12).
What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium has a molecular weight of 490.55 g/mol, XLogP of 5.70, 5 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;1-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 86667400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).