2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium

C19H23F2NO9RfS-2 — CID 153488023

IUPAC2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(C)(C)N1C(=O)C2C3OC(C(OC(=O)C4CCC4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C19H24F2NO9S.Rf/c1-18(2,3)22-11-12-9(15(22)23)10(17(25)29-7-19(20,21)32(26,27)28)13(30-12)14(11)31-16(24)8-5-4-6-8;/h7-14H,4-6H2,1-3H3,(H,26,27,28);/q-1;/p-1
InChIKeyWFAGLMZAZHGUSL-UHFFFAOYSA-M
MW746.45 g/mol
LogP0.56
Rot. Bonds6

About 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium

2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (PubChem CID 153488023) has the molecular formula C19H23F2NO9RfS-2 and a molecular weight of 746.45 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.

Molecular Properties

Compound Name2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
PubChem CID153488023
Molecular FormulaC19H23F2NO9RfS-2
Molecular Weight746.45 g/mol
Exact Mass746.23
IUPAC Name2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(C)(C)N1C(=O)C2C3OC(C(OC(=O)C4CCC4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C19H24F2NO9S.Rf/c1-18(2,3)22-11-12-9(15(22)23)10(17(25)29-7-19(20,21)32(26,27)28)13(30-12)14(11)31-16(24)8-5-4-6-8;/h7-14H,4-6H2,1-3H3,(H,26,27,28);/q-1;/p-1
InChIKeyWFAGLMZAZHGUSL-UHFFFAOYSA-M
XLogP0.56
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.45
LogP ≤ 50.56
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-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The IUPAC name of 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (CID 153488023) is 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.
What is the SMILES notation for 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The canonical SMILES for 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is CC(C)(C)N1C(=O)C2C3OC(C(OC(=O)C4CCC4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].
What is the InChIKey of 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The InChIKey is WFAGLMZAZHGUSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24F2NO9S.Rf/c1-18(2,3)22-11-12-9(15(22)23)10(17(25)29-7-19(20,21)32(26,27)28)13(30-12)14(11)31-16(24)8-5-4-6-8;/h7-14H,4-6H2,1-3H3,(H,26,27,28);/q-1;/p-1.
What are the key properties of 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium has a molecular weight of 746.45 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-(cyclobutanecarbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is sourced from PubChem (CID 153488023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).