[4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate

C24H38F3O7PS — CID 57079381

About [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate

[4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate (PubChem CID 57079381) has the molecular formula C24H38F3O7PS and a molecular weight of 558.60 g/mol. Its IUPAC name is [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate
• PubChem CID: 57079381
• Molecular Formula: C24H38F3O7PS
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.20
• IUPAC Name: [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate
• SMILES: CCCCCCCCCCCCS(=O)(=O)CCOc1ccc(CC=C(OP(=O)(O)O)C(F)(F)F)cc1
• InChI: InChI=1S/C24H38F3O7PS/c1-2-3-4-5-6-7-8-9-10-11-19-36(31,32)20-18-33-22-15-12-21(13-16-22)14-17-23(24(25,26)27)34-35(28,29)30/h12-13,15-17H,2-11,14,18-20H2,1H3,(H2,28,29,30)
• InChIKey: MYCCAKUFPAXZAD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?

The IUPAC name of [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate (CID 57079381) is [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate.

What is the SMILES notation for [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?

The canonical SMILES for [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate is CCCCCCCCCCCCS(=O)(=O)CCOc1ccc(CC=C(OP(=O)(O)O)C(F)(F)F)cc1.

What is the InChIKey of [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?

The InChIKey is MYCCAKUFPAXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F3O7PS/c1-2-3-4-5-6-7-8-9-10-11-19-36(31,32)20-18-33-22-15-12-21(13-16-22)14-17-23(24(25,26)27)34-35(28,29)30/h12-13,15-17H,2-11,14,18-20H2,1H3,(H2,28,29,30).

What are the key properties of [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?

[4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate has a molecular weight of 558.60 g/mol, XLogP of 6.50, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-dodecylsulfonylethoxy)phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate is sourced from PubChem (CID 57079381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).