16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

C36H46BrF3O5S2 — CID 87123770

IUPAC16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C36H46BrF3O5S2/c37-29-19-11-9-7-5-3-1-2-4-6-8-10-12-20-30-44-35(41)36(39,40)47(42,43)45-46(32-21-15-13-16-22-32,33-23-17-14-18-24-33)34-27-25-31(38)26-28-34/h13-18,21-28H,1-12,19-20,29-30H2
InChIKeyXXZFLBQFTRZEFN-UHFFFAOYSA-N
MW759.79 g/mol
LogP11.36
Rot. Bonds23

About 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123770) has the molecular formula C36H46BrF3O5S2 and a molecular weight of 759.79 g/mol. Its IUPAC name is 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
PubChem CID87123770
Molecular FormulaC36H46BrF3O5S2
Molecular Weight759.79 g/mol
Exact Mass758.19
IUPAC Name16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C36H46BrF3O5S2/c37-29-19-11-9-7-5-3-1-2-4-6-8-10-12-20-30-44-35(41)36(39,40)47(42,43)45-46(32-21-15-13-16-22-32,33-23-17-14-18-24-33)34-27-25-31(38)26-28-34/h13-18,21-28H,1-12,19-20,29-30H2
InChIKeyXXZFLBQFTRZEFN-UHFFFAOYSA-N
XLogP11.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.79
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate 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 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (CID 87123770) is 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is XXZFLBQFTRZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46BrF3O5S2/c37-29-19-11-9-7-5-3-1-2-4-6-8-10-12-20-30-44-35(41)36(39,40)47(42,43)45-46(32-21-15-13-16-22-32,33-23-17-14-18-24-33)34-27-25-31(38)26-28-34/h13-18,21-28H,1-12,19-20,29-30H2.
What are the key properties of 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 759.79 g/mol, XLogP of 11.36, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).