tert-butyl 4-bromomethanesulfonylpiperazine-1-carboxylate

• ChemBase ID: 245989
• Molecular Formular: C10H19BrN2O4S
• Molecular Mass: 343.23786
• Monoisotopic Mass: 342.0248901
• SMILES: S(=O)(=O)(N1CCN(C(=O)OC(C)(C)C)CC1)CBr
• Canonical SMILES: BrCS(=O)(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19BrN2O4S/c1-10(2,3)17-9(14)12-4-6-13(7-5-12)18(15,16)8-11/h4-8H2,1-3H3
• InChIKey: LVUKARQJVGPWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromomethanesulfonylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromomethanesulfonylpiperazine-1-carboxylate
• Synonyms: tert-butyl 4-bromomethanesulfonylpiperazine-1-carboxylate

Database IDs

• PubChem SID: 164301899
• PubChem CID: 71757844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.61823267
• LogD (pH = 7.4): 0.61823267
• Log P: 0.61823267
• Molar Refractivity: 71.3053 cm^3
• Polarizability: 28.645596 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%