1-(4-bromobenzenesulfonyl)-4-isocyanatopiperidine

• ChemBase ID: 260445
• Molecular Formular: C12H13BrN2O3S
• Molecular Mass: 345.21222
• Monoisotopic Mass: 343.98302529
• SMILES: S(=O)(=O)(N1CCC(N=C=O)CC1)c1ccc(cc1)Br
• Canonical SMILES: O=C=NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrN2O3S/c13-10-1-3-12(4-2-10)19(17,18)15-7-5-11(6-8-15)14-9-16/h1-4,11H,5-8H2
• InChIKey: HOZUQPZNQRGFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)-4-isocyanatopiperidine
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)-4-isocyanatopiperidine
• Synonyms: 1-[(4-bromobenzene)sulfonyl]-4-isocyanatopiperidine

Database IDs

• MDL Number: MFCD09949193
• PubChem SID: 164316355
• PubChem CID: 24709494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5893985
• LogD (pH = 7.4): 1.5893985
• Log P: 1.5893985
• Molar Refractivity: 74.4333 cm^3
• Polarizability: 29.38627 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%