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

C16H19F2NO8RfS2-2 — CID 153488154

IUPAC1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium
SMILESCCC(=O)OC1C2SC3C(C(=O)N(C(C)C)C13)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C16H20F2NO8S2.Rf/c1-4-7(20)27-11-10-12-8(14(21)19(10)6(2)3)9(13(11)28-12)15(22)26-5-16(17,18)29(23,24)25;/h5-6,8-13H,4H2,1-3H3,(H,23,24,25);/q-1;/p-1
InChIKeyBAMOZTOIRRUUKH-UHFFFAOYSA-M
MW722.46 g/mol
LogP0.50
Rot. Bonds7

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

1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium (PubChem CID 153488154) has the molecular formula C16H19F2NO8RfS2-2 and a molecular weight of 722.46 g/mol. Its IUPAC name is 1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium.

Molecular Properties

Compound Name1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium
PubChem CID153488154
Molecular FormulaC16H19F2NO8RfS2-2
Molecular Weight722.46 g/mol
Exact Mass722.17
IUPAC Name1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium
SMILESCCC(=O)OC1C2SC3C(C(=O)N(C(C)C)C13)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C16H20F2NO8S2.Rf/c1-4-7(20)27-11-10-12-8(14(21)19(10)6(2)3)9(13(11)28-12)15(22)26-5-16(17,18)29(23,24)25;/h5-6,8-13H,4H2,1-3H3,(H,23,24,25);/q-1;/p-1
InChIKeyBAMOZTOIRRUUKH-UHFFFAOYSA-M
XLogP0.50
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.46
LogP ≤ 50.50
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 1,1-difluoro-2-(5-oxo-2-propanoyloxy-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-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium (CID 153488154) is 1,1-difluoro-2-(5-oxo-2-propanoyloxy-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-(5-oxo-2-propanoyloxy-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-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium is CCC(=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-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium?
The InChIKey is BAMOZTOIRRUUKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F2NO8S2.Rf/c1-4-7(20)27-11-10-12-8(14(21)19(10)6(2)3)9(13(11)28-12)15(22)26-5-16(17,18)29(23,24)25;/h5-6,8-13H,4H2,1-3H3,(H,23,24,25);/q-1;/p-1.
What are the key properties of 1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium?
1,1-difluoro-2-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium has a molecular weight of 722.46 g/mol, XLogP of 0.50, 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-(5-oxo-2-propanoyloxy-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;rutherfordium is sourced from PubChem (CID 153488154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).