1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium

C17H21F2NO8RfS2-2 — CID 153487955

About 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-8-thia-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-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium (PubChem CID 153487955) has the molecular formula C17H21F2NO8RfS2-2 and a molecular weight of 736.48 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-8-thia-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-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
• PubChem CID: 153487955
• Molecular Formula: C17H21F2NO8RfS2-2
• Molecular Weight: 736.48 g/mol
• Exact Mass: 736.19
• IUPAC Name: 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
• SMILES: CC(C)C(=O)OC1C2SC3C(C(=O)N(C(C)C)C13)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
• InChI: InChI=1S/C17H22F2NO8S2.Rf/c1-6(2)15(22)28-11-10-12-8(14(21)20(10)7(3)4)9(13(11)29-12)16(23)27-5-17(18,19)30(24,25)26;/h5-13H,1-4H3,(H,24,25,26);/q-1;/p-1
• InChIKey: NOSXVPHQACTLLC-UHFFFAOYSA-M
• XLogP: 0.75
• TPSA: 130.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.48
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-8-thia-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-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium (CID 153487955) is 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-8-thia-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-8-thia-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-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium is CC(C)C(=O)OC1C2SC3C(C(=O)N(C(C)C)C13)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-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium?

The InChIKey is NOSXVPHQACTLLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22F2NO8S2.Rf/c1-6(2)15(22)28-11-10-12-8(14(21)20(10)7(3)4)9(13(11)29-12)16(23)27-5-17(18,19)30(24,25)26;/h5-13H,1-4H3,(H,24,25,26);/q-1;/p-1.

What are the key properties of 1,1-difluoro-2-[2-(2-methylpropanoyloxy)-5-oxo-4-propan-2-yl-8-thia-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-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium has a molecular weight of 736.48 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium is sourced from PubChem (CID 153487955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).