2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid

C16H19F2NO9S — CID 146557868

IUPAC2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(C)=O)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H19F2NO9S/c1-5(16(17,18)29(24,25)26)27-15(23)11-9-4-8-10(11)14(22)19(6(2)20)12(8)13(9)28-7(3)21/h5,8-13H,4H2,1-3H3,(H,24,25,26)
InChIKeyVEQXIQCYVPQZHA-UHFFFAOYSA-N
MW439.39 g/mol
LogP-0.03
Rot. Bonds5

About 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid

2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557868) has the molecular formula C16H19F2NO9S and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557868
Molecular FormulaC16H19F2NO9S
Molecular Weight439.39 g/mol
Exact Mass439.07
IUPAC Name2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(C)=O)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H19F2NO9S/c1-5(16(17,18)29(24,25)26)27-15(23)11-9-4-8-10(11)14(22)19(6(2)20)12(8)13(9)28-7(3)21/h5,8-13H,4H2,1-3H3,(H,24,25,26)
InChIKeyVEQXIQCYVPQZHA-UHFFFAOYSA-N
XLogP-0.03
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557868) is 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid is CC(=O)OC1C2CC3C(C(=O)N(C(C)=O)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is VEQXIQCYVPQZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO9S/c1-5(16(17,18)29(24,25)26)27-15(23)11-9-4-8-10(11)14(22)19(6(2)20)12(8)13(9)28-7(3)21/h5,8-13H,4H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?
2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 439.39 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-acetyloxy-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).