4-(4-bromobenzenesulfonyl)piperazine-1-carbaldehyde

• ChemBase ID: 239998
• Molecular Formular: C11H13BrN2O3S
• Molecular Mass: 333.20152
• Monoisotopic Mass: 331.98302529
• SMILES: S(=O)(=O)(N1CCN(C=O)CC1)c1ccc(cc1)Br
• Canonical SMILES: O=CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrN2O3S/c12-10-1-3-11(4-2-10)18(16,17)14-7-5-13(9-15)6-8-14/h1-4,9H,5-8H2
• InChIKey: AARZPKHJMDHDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzenesulfonyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-(4-bromobenzenesulfonyl)piperazine-1-carbaldehyde
• Synonyms: 4-(4-bromobenzenesulfonyl)piperazine-1-carbaldehyde

Database IDs

• MDL Number: MFCD04331021
• PubChem SID: 164295908
• PubChem CID: 3739955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82069606
• LogD (pH = 7.4): 0.82069653
• Log P: 0.82069653
• Molar Refractivity: 71.4629 cm^3
• Polarizability: 28.261059 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%