4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C19H15BrF4O7S — CID 176607340

About 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 176607340) has the molecular formula C19H15BrF4O7S and a molecular weight of 543.29 g/mol. Its IUPAC name is 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 176607340
• Molecular Formula: C19H15BrF4O7S
• Molecular Weight: 543.29 g/mol
• Exact Mass: 541.97
• IUPAC Name: 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCC(C)(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)ccc1Br
• InChI: InChI=1S/C19H15BrF4O7S/c1-4-19(2,3)18(26)30-10-7-8(5-6-9(10)20)17(25)31-15-11(21)13(23)16(32(27,28)29)14(24)12(15)22/h5-7H,4H2,1-3H3,(H,27,28,29)
• InChIKey: XHOJKRXVWASSFG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.29
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 176607340) is 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)(C)C(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)ccc1Br.

What is the InChIKey of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is XHOJKRXVWASSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4O7S/c1-4-19(2,3)18(26)30-10-7-8(5-6-9(10)20)17(25)31-15-11(21)13(23)16(32(27,28)29)14(24)12(15)22/h5-7H,4H2,1-3H3,(H,27,28,29).

What are the key properties of 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 543.29 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 176607340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).