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

C36H46BrF3O5S2 — CID 87123770

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 Name: 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
• PubChem CID: 87123770
• Molecular Formula: C36H46BrF3O5S2
• Molecular Weight: 759.79 g/mol
• Exact Mass: 758.19
• IUPAC Name: 16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
• SMILES: O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
• InChI: 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
• InChIKey: XXZFLBQFTRZEFN-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).