2-[isocyano(4-methylbenzenesulfonyl)methyl]naphthalene

• ChemBase ID: 73573
• Molecular Formular: C19H15NO2S
• Molecular Mass: 321.3929
• Monoisotopic Mass: 321.08234973
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1cc2ccccc2cc1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H15NO2S/c1-14-7-11-18(12-8-14)23(21,22)19(20-2)17-10-9-15-5-3-4-6-16(15)13-17/h3-13,19H,1H3
• InChIKey: RHYRPXMKRMBYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[isocyano(4-methylbenzenesulfonyl)methyl]naphthalene
• IUPAC Traditional name: 2-[isocyano(4-methylbenzenesulfonyl)methyl]naphthalene
• Synonyms: Isocyano(naphth-2-yl)methyl 4-methylphenyl sulphone; 2-{Isocyano[(4-methylphenyl)sulphonyl]methyl}naphthalene

Database IDs

• CAS Number: 263389-20-4
• MDL Number: MFCD06245437
• PubChem SID: 162038492
• PubChem CID: 2771749

CALCULATED PROPERTIES

• Acid pKa: 12.753139
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.464543
• LogD (pH = 7.4): 2.4645412
• Log P: 2.464543
• Molar Refractivity: 100.2902 cm^3
• Polarizability: 37.36825 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic