1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium

C18H23F2NO8RfS-2 — CID 153488253

About 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium

1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium (PubChem CID 153488253) has the molecular formula C18H23F2NO8RfS-2 and a molecular weight of 718.44 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
• PubChem CID: 153488253
• Molecular Formula: C18H23F2NO8RfS-2
• Molecular Weight: 718.44 g/mol
• Exact Mass: 718.23
• IUPAC Name: 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
• SMILES: CC(C)C(=O)OC1C2CC3C(C(=O)N(C(C)C)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
• InChI: InChI=1S/C18H24F2NO8S.Rf/c1-7(2)16(23)29-14-10-5-9-11(15(22)21(8(3)4)13(9)14)12(10)17(24)28-6-18(19,20)30(25,26)27;/h6-14H,5H2,1-4H3,(H,25,26,27);/q-1;/p-1
• InChIKey: IYRYMUFWCXLDNY-UHFFFAOYSA-M
• XLogP: 0.90
• TPSA: 130.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.44
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium?

The IUPAC name of 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium (CID 153488253) is 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium.

What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium?

The canonical SMILES for 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium is CC(C)C(=O)OC1C2CC3C(C(=O)N(C(C)C)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].

What is the InChIKey of 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium?

The InChIKey is IYRYMUFWCXLDNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24F2NO8S.Rf/c1-7(2)16(23)29-14-10-5-9-11(15(22)21(8(3)4)13(9)14)12(10)17(24)28-6-18(19,20)30(25,26)27;/h6-14H,5H2,1-4H3,(H,25,26,27);/q-1;/p-1.

What are the key properties of 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium?

1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium has a molecular weight of 718.44 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium is sourced from PubChem (CID 153488253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).