2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate

C16H8F15NO7S2 — CID 21209772

About 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate

2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate (PubChem CID 21209772) has the molecular formula C16H8F15NO7S2 and a molecular weight of 675.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate
• PubChem CID: 21209772
• Molecular Formula: C16H8F15NO7S2
• Molecular Weight: 675.34 g/mol
• Exact Mass: 674.95
• IUPAC Name: 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate
• SMILES: O=C(CS(=O)(=O)c1ccc(S(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C16H8F15NO7S2/c17-10(18)12(21,22)13(23,24)11(19,20)5-39-9(33)4-41(37,38)8-2-1-6(3-7(8)32(34)35)40(36)16(30,31)14(25,26)15(27,28)29/h1-3,10H,4-5H2
• InChIKey: CYCYTHGIVQXMKG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 120.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.34
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate?

The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate (CID 21209772) is 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate.

What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate?

The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate is O=C(CS(=O)(=O)c1ccc(S(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate?

The InChIKey is CYCYTHGIVQXMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F15NO7S2/c17-10(18)12(21,22)13(23,24)11(19,20)5-39-9(33)4-41(37,38)8-2-1-6(3-7(8)32(34)35)40(36)16(30,31)14(25,26)15(27,28)29/h1-3,10H,4-5H2.

What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate?

2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate has a molecular weight of 675.34 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate is sourced from PubChem (CID 21209772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).