2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid

C13H12BrF3N2O7S — CID 174226715

IUPAC2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(c2cc(OS(=O)(=O)C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C13H12BrF3N2O7S/c14-9-2-1-7(26-27(24,25)13(15,16)17)5-8(9)10-6-18(11(20)21)3-4-19(10)12(22)23/h1-2,5,10H,3-4,6H2,(H,20,21)(H,22,23)
InChIKeySCFZWYKSQADKKS-UHFFFAOYSA-N
MW477.21 g/mol
LogP2.69
Rot. Bonds3

About 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid

2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid (PubChem CID 174226715) has the molecular formula C13H12BrF3N2O7S and a molecular weight of 477.21 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid
PubChem CID174226715
Molecular FormulaC13H12BrF3N2O7S
Molecular Weight477.21 g/mol
Exact Mass475.95
IUPAC Name2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(c2cc(OS(=O)(=O)C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C13H12BrF3N2O7S/c14-9-2-1-7(26-27(24,25)13(15,16)17)5-8(9)10-6-18(11(20)21)3-4-19(10)12(22)23/h1-2,5,10H,3-4,6H2,(H,20,21)(H,22,23)
InChIKeySCFZWYKSQADKKS-UHFFFAOYSA-N
XLogP2.69
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.21
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid (CID 174226715) is 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid is O=C(O)N1CCN(C(=O)O)C(c2cc(OS(=O)(=O)C(F)(F)F)ccc2Br)C1.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is SCFZWYKSQADKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O7S/c14-9-2-1-7(26-27(24,25)13(15,16)17)5-8(9)10-6-18(11(20)21)3-4-19(10)12(22)23/h1-2,5,10H,3-4,6H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid?
2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 477.21 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 174226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).