[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate

C29H24F2O5S2 — CID 87118529

IUPAC[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24F2O5S2/c1-2-23-18-20-24(21-19-23)28(32)35-22-29(30,31)38(33,34)36-37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-21H,1,22H2
InChIKeyLOORODZHEPVSHF-UHFFFAOYSA-N
MW554.64 g/mol
LogP7.32
Rot. Bonds10

About [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate

[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate (PubChem CID 87118529) has the molecular formula C29H24F2O5S2 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate
PubChem CID87118529
Molecular FormulaC29H24F2O5S2
Molecular Weight554.64 g/mol
Exact Mass554.10
IUPAC Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24F2O5S2/c1-2-23-18-20-24(21-19-23)28(32)35-22-29(30,31)38(33,34)36-37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-21H,1,22H2
InChIKeyLOORODZHEPVSHF-UHFFFAOYSA-N
XLogP7.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate?
The IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate (CID 87118529) is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate.
What is the SMILES notation for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate?
The canonical SMILES for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate?
The InChIKey is LOORODZHEPVSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2O5S2/c1-2-23-18-20-24(21-19-23)28(32)35-22-29(30,31)38(33,34)36-37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-21H,1,22H2.
What are the key properties of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate?
[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate has a molecular weight of 554.64 g/mol, XLogP of 7.32, 10 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] 4-ethenylbenzoate is sourced from PubChem (CID 87118529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).