[1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate

C24H22F2O5S2 — CID 87123489

IUPAC[1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22F2O5S2/c1-19(2)23(27)30-24(25,26)18-32(28,29)31-33(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
InChIKeyCTVOFDZQSRTFGN-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.94
Rot. Bonds9

About [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate

[1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate (PubChem CID 87123489) has the molecular formula C24H22F2O5S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
PubChem CID87123489
Molecular FormulaC24H22F2O5S2
Molecular Weight492.57 g/mol
Exact Mass492.09
IUPAC Name[1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22F2O5S2/c1-19(2)23(27)30-24(25,26)18-32(28,29)31-33(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
InChIKeyCTVOFDZQSRTFGN-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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Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
The IUPAC name of [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate (CID 87123489) is [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
The InChIKey is CTVOFDZQSRTFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O5S2/c1-19(2)23(27)30-24(25,26)18-32(28,29)31-33(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 [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate?
[1,1-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 [1,1-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87123489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).