2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C16H18BrF3O9S — CID 161495618

About 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 161495618) has the molecular formula C16H18BrF3O9S and a molecular weight of 523.28 g/mol. Its IUPAC name is 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
• PubChem CID: 161495618
• Molecular Formula: C16H18BrF3O9S
• Molecular Weight: 523.28 g/mol
• Exact Mass: 521.98
• IUPAC Name: 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
• SMILES: CC(C)(Br)C(=O)OC1C2CC3C(OC(=O)C31)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F
• InChI: InChI=1S/C16H18BrF3O9S/c1-15(2,17)14(23)29-11-6-3-5-9(11)13(22)28-10(5)8(6)12(21)27-7(16(18,19)20)4-30(24,25)26/h5-11H,3-4H2,1-2H3,(H,24,25,26)
• InChIKey: LCGBEJWUGYLLDV-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.28
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The IUPAC name of 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 161495618) is 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CC(C)(Br)C(=O)OC1C2CC3C(OC(=O)C31)C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F.

What is the InChIKey of 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The InChIKey is LCGBEJWUGYLLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3O9S/c1-15(2,17)14(23)29-11-6-3-5-9(11)13(22)28-10(5)8(6)12(21)27-7(16(18,19)20)4-30(24,25)26/h5-11H,3-4H2,1-2H3,(H,24,25,26).

What are the key properties of 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 523.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 161495618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).