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

C24H21F2NO8RfS2-2 — CID 153487944

IUPAC1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
SMILESCC(C)N1C(=O)C2C3SC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C24H22F2NO8S2.Rf/c1-11(2)27-17-18(35-22(29)14-8-7-12-5-3-4-6-13(12)9-14)20-16(15(21(27)28)19(17)36-20)23(30)34-10-24(25,26)37(31,32)33;/h3-11,15-20H,1-2H3,(H,31,32,33);/q-1;/p-1
InChIKeyVDAWXRFRFJCIBH-UHFFFAOYSA-M
MW820.56 g/mol
LogP2.56
Rot. Bonds7

About 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-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-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium (PubChem CID 153487944) has the molecular formula C24H21F2NO8RfS2-2 and a molecular weight of 820.56 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-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-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
PubChem CID153487944
Molecular FormulaC24H21F2NO8RfS2-2
Molecular Weight820.56 g/mol
Exact Mass820.19
IUPAC Name1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium
SMILESCC(C)N1C(=O)C2C3SC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C24H22F2NO8S2.Rf/c1-11(2)27-17-18(35-22(29)14-8-7-12-5-3-4-6-13(12)9-14)20-16(15(21(27)28)19(17)36-20)23(30)34-10-24(25,26)37(31,32)33;/h3-11,15-20H,1-2H3,(H,31,32,33);/q-1;/p-1
InChIKeyVDAWXRFRFJCIBH-UHFFFAOYSA-M
XLogP2.56
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.56
LogP ≤ 52.56
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 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-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-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium (CID 153487944) is 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-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-(naphthalene-2-carbonyloxy)-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-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium is CC(C)N1C(=O)C2C3SC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].
What is the InChIKey of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;rutherfordium?
The InChIKey is VDAWXRFRFJCIBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22F2NO8S2.Rf/c1-11(2)27-17-18(35-22(29)14-8-7-12-5-3-4-6-13(12)9-14)20-16(15(21(27)28)19(17)36-20)23(30)34-10-24(25,26)37(31,32)33;/h3-11,15-20H,1-2H3,(H,31,32,33);/q-1;/p-1.
What are the key properties of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-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-(naphthalene-2-carbonyloxy)-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 820.56 g/mol, XLogP of 2.56, 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-(naphthalene-2-carbonyloxy)-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 153487944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).