[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate

C32H34F4O5S2 — CID 87402428

IUPAC[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F4O5S2/c1-30(2,3)29(37)40-28-21-22-19-23(28)20-27(22)31(33,34)32(35,36)43(38,39)41-42(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,27-28H,19-21H2,1-3H3
InChIKeyILOIGYBRPAXRJI-UHFFFAOYSA-N
MW638.75 g/mol
LogP8.46
Rot. Bonds9

About [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate

[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate (PubChem CID 87402428) has the molecular formula C32H34F4O5S2 and a molecular weight of 638.75 g/mol. Its IUPAC name is [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate
PubChem CID87402428
Molecular FormulaC32H34F4O5S2
Molecular Weight638.75 g/mol
Exact Mass638.18
IUPAC Name[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F4O5S2/c1-30(2,3)29(37)40-28-21-22-19-23(28)20-27(22)31(33,34)32(35,36)43(38,39)41-42(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,27-28H,19-21H2,1-3H3
InChIKeyILOIGYBRPAXRJI-UHFFFAOYSA-N
XLogP8.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate 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 [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate (CID 87402428) is [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate?
The InChIKey is ILOIGYBRPAXRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4O5S2/c1-30(2,3)29(37)40-28-21-22-19-23(28)20-27(22)31(33,34)32(35,36)43(38,39)41-42(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,27-28H,19-21H2,1-3H3.
What are the key properties of [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate?
[5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate has a molecular weight of 638.75 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87402428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).