1-[(2-chlorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene

• ChemBase ID: 73583
• Molecular Formular: C15H12ClNO2S
• Molecular Mass: 305.77928
• Monoisotopic Mass: 305.02772731
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1ccccc1Cl)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccccc1Cl
• InChI: InChI=1S/C15H12ClNO2S/c1-11-7-9-12(10-8-11)20(18,19)15(17-2)13-5-3-4-6-14(13)16/h3-10,15H,1H3
• InChIKey: OJTNCTIKOLHDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-chloro-2-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• IUPAC Traditional name: 1-[(2-chlorophenyl)(isocyano)methanesulfonyl]-4-methylbenzene; 1-chloro-2-[isocyano(4-methylbenzenesulfonyl)methyl]benzene
• Synonyms: 2-Chloro-1-[isocyano(toluene-4-sulphonyl)]methylbenzene; 2-CHLORO-1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-BENZENE

Database IDs

• CAS Number: 1029104-34-4
• MDL Number: MFCD04114781
• PubChem SID: 162038502
• PubChem CID: 2771756

CALCULATED PROPERTIES

• Acid pKa: 11.65244
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0791109
• LogD (pH = 7.4): 2.0790868
• Log P: 2.079111
• Molar Refractivity: 88.6448 cm^3
• Polarizability: 31.69765 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: 98%