2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid

C11H12BrNO3S — CID 18931665

IUPAC2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid
SMILESNc1c(C2C=CCC2)cc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C11H12BrNO3S/c12-8-5-9(7-3-1-2-4-7)11(13)10(6-8)17(14,15)16/h1,3,5-7H,2,4,13H2,(H,14,15,16)
InChIKeyXETOJVXHSFJXPJ-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.71
Rot. Bonds2

About 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid

2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid (PubChem CID 18931665) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid
PubChem CID18931665
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid
SMILESNc1c(C2C=CCC2)cc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C11H12BrNO3S/c12-8-5-9(7-3-1-2-4-7)11(13)10(6-8)17(14,15)16/h1,3,5-7H,2,4,13H2,(H,14,15,16)
InChIKeyXETOJVXHSFJXPJ-UHFFFAOYSA-N
XLogP2.71
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid?
The IUPAC name of 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid (CID 18931665) is 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid?
The canonical SMILES for 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid is Nc1c(C2C=CCC2)cc(Br)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid?
The InChIKey is XETOJVXHSFJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-8-5-9(7-3-1-2-4-7)11(13)10(6-8)17(14,15)16/h1,3,5-7H,2,4,13H2,(H,14,15,16).
What are the key properties of 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid?
2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid has a molecular weight of 318.19 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-cyclopent-2-en-1-ylbenzenesulfonic acid is sourced from PubChem (CID 18931665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).