12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

C32H38BrF3O5S2 — CID 87123963

About 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123963) has the molecular formula C32H38BrF3O5S2 and a molecular weight of 703.68 g/mol. Its IUPAC name is 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

• Compound Name: 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
• PubChem CID: 87123963
• Molecular Formula: C32H38BrF3O5S2
• Molecular Weight: 703.68 g/mol
• Exact Mass: 702.13
• IUPAC Name: 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
• SMILES: O=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C32H38BrF3O5S2/c33-25-15-7-5-3-1-2-4-6-8-16-26-40-31(37)32(35,36)43(38,39)41-42(28-17-11-9-12-18-28,29-19-13-10-14-20-29)30-23-21-27(34)22-24-30/h9-14,17-24H,1-8,15-16,25-26H2
• InChIKey: XWHDSYMMRRUNSY-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.68
LogP ≤ 5	9.80
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 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?

The IUPAC name of 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (CID 87123963) is 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.

What is the SMILES notation for 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?

The canonical SMILES for 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is O=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1.

What is the InChIKey of 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?

The InChIKey is XWHDSYMMRRUNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrF3O5S2/c33-25-15-7-5-3-1-2-4-6-8-16-26-40-31(37)32(35,36)43(38,39)41-42(28-17-11-9-12-18-28,29-19-13-10-14-20-29)30-23-21-27(34)22-24-30/h9-14,17-24H,1-8,15-16,25-26H2.

What are the key properties of 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?

12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 703.68 g/mol, XLogP of 9.80, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).