1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene

• ChemBase ID: 66395
• Molecular Formular: C15H12BrNO2S
• Molecular Mass: 350.23028
• Monoisotopic Mass: 348.97721163
• SMILES: C(c1ccc(cc1)Br)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Br
• InChI: InChI=1S/C15H12BrNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
• InChIKey: AMMDZRMHSZRYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene; 1-[(4-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1-bromo-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene; 1-[(4-bromophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
• Synonyms: Alpha-Tosyl-(4-bromobenzyl) isocyanide; 4-Bromo-1-[isocyano(toluene-4-sulphonyl)]methylbenzene; (4-Bromophenyl)(isocyano)methyl 4-methylphenyl sulphone; a-Tosyl-(4-bromobenzyl) isocyanide; 4-BROMO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE

Database IDs

• CAS Number: 655254-61-8
• MDL Number: MFCD04114782
• PubChem SID: 162032133
• PubChem CID: 2771757

CALCULATED PROPERTIES

• Acid pKa: 12.843757
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.243819
• LogD (pH = 7.4): 2.2438176
• Log P: 2.243819
• Molar Refractivity: 91.4628 cm^3
• Polarizability: 32.57063 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%