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

C28H23F2NO8RfS2-2 — CID 153487921

IUPAC2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(C)N1C(=O)C2C3SC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C28H24F2NO8S2.Rf/c1-13(2)31-21-22(39-27(34)18-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)18)24-20(19(25(31)32)23(21)40-24)26(33)38-12-28(29,30)41(35,36)37;/h3-13,19-24H,1-2H3,(H,35,36,37);/q-1;/p-1
InChIKeyYPFGJZNWFVHYID-UHFFFAOYSA-M
MW870.62 g/mol
LogP3.71
Rot. Bonds7

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

2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (PubChem CID 153487921) has the molecular formula C28H23F2NO8RfS2-2 and a molecular weight of 870.62 g/mol. Its IUPAC name is 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.

Molecular Properties

Compound Name2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
PubChem CID153487921
Molecular FormulaC28H23F2NO8RfS2-2
Molecular Weight870.62 g/mol
Exact Mass870.21
IUPAC Name2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium
SMILESCC(C)N1C(=O)C2C3SC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf]
InChIInChI=1S/C28H24F2NO8S2.Rf/c1-13(2)31-21-22(39-27(34)18-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)18)24-20(19(25(31)32)23(21)40-24)26(33)38-12-28(29,30)41(35,36)37;/h3-13,19-24H,1-2H3,(H,35,36,37);/q-1;/p-1
InChIKeyYPFGJZNWFVHYID-UHFFFAOYSA-M
XLogP3.71
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500870.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The IUPAC name of 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium (CID 153487921) is 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium.
What is the SMILES notation for 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The canonical SMILES for 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is CC(C)N1C(=O)C2C3SC(C(OC(=O)c4c5ccccc5cc5ccccc45)C31)C2C(=O)O[CH-]C(F)(F)S(=O)(=O)[O-].[Rf].
What is the InChIKey of 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
The InChIKey is YPFGJZNWFVHYID-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24F2NO8S2.Rf/c1-13(2)31-21-22(39-27(34)18-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)18)24-20(19(25(31)32)23(21)40-24)26(33)38-12-28(29,30)41(35,36)37;/h3-13,19-24H,1-2H3,(H,35,36,37);/q-1;/p-1.
What are the key properties of 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium?
2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium has a molecular weight of 870.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(anthracene-9-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;rutherfordium is sourced from PubChem (CID 153487921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).