[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate

C24H22F2O5S2 — CID 87083672

IUPAC[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22F2O5S2/c1-19(2)23(27)30-18-24(25,26)33(28,29)31-32(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,1,18H2,2H3
InChIKeyPVSGKXTWPKCMEY-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.94
Rot. Bonds9

About [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate

[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate (PubChem CID 87083672) has the molecular formula C24H22F2O5S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
PubChem CID87083672
Molecular FormulaC24H22F2O5S2
Molecular Weight492.57 g/mol
Exact Mass492.09
IUPAC Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22F2O5S2/c1-19(2)23(27)30-18-24(25,26)33(28,29)31-32(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,1,18H2,2H3
InChIKeyPVSGKXTWPKCMEY-UHFFFAOYSA-N
XLogP5.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate
CID 13866136
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate
CID 134920772
[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
CID 11026712
1,1-Difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
CID 22389812
Triphenylsulfonium 2-acetoxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 23149405
Triphenylsulfonium 1,1,2-trifluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 46737778
[[1,1-Difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112882
[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
CID 58581813
1,1,3,3,3-Pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate triphenylsulfonium
CID 86619922
Triphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632753
Triphenylsulfonium 2-valeryloxy-1,1-difluoroethanesulfonate
CID 86638824

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate (CID 87083672) is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
The InChIKey is PVSGKXTWPKCMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O5S2/c1-19(2)23(27)30-18-24(25,26)33(28,29)31-32(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,1,18H2,2H3.
What are the key properties of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate has a molecular weight of 492.57 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87083672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).