2-[4-(4-iodobenzenesulfonyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 44598
• Molecular Formular: C12H17IN2O3S
• Molecular Mass: 396.24445
• Monoisotopic Mass: 396.00046141
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)I
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)I
• InChI: InChI=1S/C12H17IN2O3S/c13-11-1-3-12(4-2-11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10H2
• InChIKey: DNIISBMAQGGFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-iodobenzenesulfonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-iodobenzenesulfonyl)piperazin-1-yl]ethanol
• Synonyms: 2-{4-[(4-Iodophenyl)sulfonyl]piperazino}-1-ethanol

Database IDs

• CAS Number: 941256-92-4
• MDL Number: MFCD09761464
• PubChem SID: 162049361
• PubChem CID: 4982679

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59901565
• LogD (pH = 7.4): 1.1003841
• Log P: 1.1125908
• Molar Refractivity: 83.7142 cm^3
• Polarizability: 33.30618 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%