2,4-dichloro-1-[isocyano(4-methylbenzenesulfonyl)methyl]benzene

• ChemBase ID: 73582
• Molecular Formular: C15H11Cl2NO2S
• Molecular Mass: 340.22434
• Monoisotopic Mass: 338.98875496
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1ccc(cc1Cl)Cl)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H11Cl2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)13-8-5-11(16)9-14(13)17/h3-9,15H,1H3
• InChIKey: GPIBEUGOSPSWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• IUPAC Traditional name: 2,4-dichloro-1-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• Synonyms: a-Tosyl-(2,4-dichlorobenzyl) isocyanide; 2,4-Dichloro-1-[isocyano(toluene-4-sulphonyl)]methylbenzene

Database IDs

• CAS Number: 952727-77-4
• MDL Number: MFCD04114807
• PubChem SID: 162038501
• PubChem CID: 2771755

CALCULATED PROPERTIES

• Acid pKa: 11.260373
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.683155
• LogD (pH = 7.4): 2.683096
• Log P: 2.6831558
• Molar Refractivity: 93.4496 cm^3
• Polarizability: 33.59726 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%