2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium

C18H21F2NO9RfS-2 — CID 153488095

IUPAC2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(=O)C(C)(C)C)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C18H22F2NO9S.Rf/c1-7(22)30-13-9-5-8-10(14(23)21(12(8)13)16(25)17(2,3)4)11(9)15(24)29-6-18(19,20)31(26,27)28;/h6,8-13H,5H2,1-4H3,(H,26,27,28);/q-1;/p-1
InChIKeyFWEWOQVMBNUEAA-UHFFFAOYSA-M
MW732.43 g/mol
LogP0.43
Rot. Bonds5

About 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium

2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (PubChem CID 153488095) has the molecular formula C18H21F2NO9RfS-2 and a molecular weight of 732.43 g/mol. Its IUPAC name is 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.

Molecular Properties

Compound Name2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
PubChem CID153488095
Molecular FormulaC18H21F2NO9RfS-2
Molecular Weight732.43 g/mol
Exact Mass732.21
IUPAC Name2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(=O)C(C)(C)C)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C18H22F2NO9S.Rf/c1-7(22)30-13-9-5-8-10(14(23)21(12(8)13)16(25)17(2,3)4)11(9)15(24)29-6-18(19,20)31(26,27)28;/h6,8-13H,5H2,1-4H3,(H,26,27,28);/q-1;/p-1
InChIKeyFWEWOQVMBNUEAA-UHFFFAOYSA-M
XLogP0.43
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.43
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The IUPAC name of 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (CID 153488095) is 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.
What is the SMILES notation for 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The canonical SMILES for 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is CC(=O)OC1C2CC3C(C(=O)N(C(=O)C(C)(C)C)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].
What is the InChIKey of 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The InChIKey is FWEWOQVMBNUEAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22F2NO9S.Rf/c1-7(22)30-13-9-5-8-10(14(23)21(12(8)13)16(25)17(2,3)4)11(9)15(24)29-6-18(19,20)31(26,27)28;/h6,8-13H,5H2,1-4H3,(H,26,27,28);/q-1;/p-1.
What are the key properties of 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium has a molecular weight of 732.43 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxy-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is sourced from PubChem (CID 153488095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).