1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane

C17H15F17NO4S- — CID 54276186

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane (PubChem CID 54276186) has the molecular formula C17H15F17NO4S- and a molecular weight of 652.34 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane.

Molecular Properties

• Compound Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane
• PubChem CID: 54276186
• Molecular Formula: C17H15F17NO4S-
• Molecular Weight: 652.34 g/mol
• Exact Mass: 652.05
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane
• SMILES: CCCCC(=C(CC)C(=O)ONS(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C17H16F17NO4S/c1-3-5-6-8(7(4-2)9(36)39-35-40(37)38)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h35H,3-6H2,1-2H3,(H,37,38)/p-1
• InChIKey: JOZYALGWWWXLCN-UHFFFAOYSA-M
• XLogP: 6.73
• TPSA: 78.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.34
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane?

The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane (CID 54276186) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane.

What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane?

The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane is CCCCC(=C(CC)C(=O)ONS(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane?

The InChIKey is JOZYALGWWWXLCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16F17NO4S/c1-3-5-6-8(7(4-2)9(36)39-35-40(37)38)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h35H,3-6H2,1-2H3,(H,37,38)/p-1.

What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane?

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane has a molecular weight of 652.34 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane is sourced from PubChem (CID 54276186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).