1-bromo-3-[isocyano(4-methylbenzenesulfonyl)methyl]benzene

• ChemBase ID: 811938
• Molecular Formular: C15H12BrNO2S
• Molecular Mass: 350.23028
• Monoisotopic Mass: 348.97721163
• SMILES: c1(cc(ccc1)Br)C(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)Br
• InChI: InChI=1S/C15H12BrNO2S/c1-11-6-8-14(9-7-11)20(18,19)15(17-2)12-4-3-5-13(16)10-12/h3-10,15H,1H3
• InChIKey: DVWQTDDROHVAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• IUPAC Traditional name: 1-bromo-3-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• Synonyms: 3-BROMO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE

Database IDs

• CAS Number: 655256-70-5

CALCULATED PROPERTIES

• Acid pKa: 12.546183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.243819
• LogD (pH = 7.4): 2.243816
• Log P: 2.243819
• Molar Refractivity: 91.4628 cm^3
• Polarizability: 32.57066 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%