2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium

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

2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (PubChem CID 153488211) has the molecular formula C17H19F2NO9RfS-2 and a molecular weight of 718.40 g/mol. Its IUPAC name is 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.

Molecular Properties

Compound Name	2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
PubChem CID	153488211
Molecular Formula	C17H19F2NO9RfS-2
Molecular Weight	718.40 g/mol
Exact Mass	718.20
IUPAC Name	2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILES	CC(C)N1C(=O)C2C3OC(C(OC(=O)C4CC4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChI	InChI=1S/C17H20F2NO9S.Rf/c1-6(2)20-10-11-8(14(20)21)9(16(23)27-5-17(18,19)30(24,25)26)12(28-11)13(10)29-15(22)7-3-4-7;/h5-13H,3-4H2,1-2H3,(H,24,25,26);/q-1;/p-1
InChIKey	FCDZOFFGUNLHTF-UHFFFAOYSA-M
XLogP	-0.22
TPSA	139.34 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.40
LogP ≤ 5	-0.22
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?

The IUPAC name of 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (CID 153488211) is 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.

What is the SMILES notation for 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?

The canonical SMILES for 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is CC(C)N1C(=O)C2C3OC(C(OC(=O)C4CC4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].

What is the InChIKey of 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?

The InChIKey is FCDZOFFGUNLHTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20F2NO9S.Rf/c1-6(2)20-10-11-8(14(20)21)9(16(23)27-5-17(18,19)30(24,25)26)12(28-11)13(10)29-15(22)7-3-4-7;/h5-13H,3-4H2,1-2H3,(H,24,25,26);/q-1;/p-1.

What are the key properties of 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?

2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium has a molecular weight of 718.40 g/mol, XLogP of -0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropanecarbonyloxy)-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is sourced from PubChem (CID 153488211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).