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

• ChemBase ID: 66396
• Molecular Formular: C15H12ClNO2S
• Molecular Mass: 305.77928
• Monoisotopic Mass: 305.02772731
• SMILES: C(c1ccc(cc1)Cl)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClNO2S/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: OPRPWPBVEQTKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene; 1-[(4-chlorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1-chloro-4-[isocyano(4-methylbenzenesulfonyl)methyl]benzene; 1-[(4-chlorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene
• Synonyms: a-Tosyl-(4-chlorobenzyl) isocyanide; Alpha-Tosyl-(4-chlorobenzyl) isocyanide; 4-Chloro-alpha-(toluene-4-sulphonyl)benzyl isocyanide; (4-Chlorophenyl)(isocyano)methyl 4-methylphenyl sulphone 95%

Database IDs

• CAS Number: 918892-30-5
• MDL Number: MFCD04114779
• PubChem SID: 162032134
• PubChem CID: 45036844

CALCULATED PROPERTIES

• Acid pKa: 12.752573
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.079111
• LogD (pH = 7.4): 2.0791092
• Log P: 2.079111
• Molar Refractivity: 88.6448 cm^3
• Polarizability: 31.688456 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%