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

• ChemBase ID: 73570
• Molecular Formular: C19H15NO2S
• Molecular Mass: 321.3929
• Monoisotopic Mass: 321.08234973
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1cccc2ccccc12)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc2c1cccc2
• InChI: InChI=1S/C19H15NO2S/c1-14-10-12-16(13-11-14)23(21,22)19(20-2)18-9-5-7-15-6-3-4-8-17(15)18/h3-13,19H,1H3
• InChIKey: XNQLKDGDEHNGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[isocyano(4-methylbenzenesulfonyl)methyl]naphthalene
• IUPAC Traditional name: 1-[isocyano(4-methylbenzenesulfonyl)methyl]naphthalene
• Synonyms: 1-[Isocyano(toluene-4-sulphonyl)methyl]naphthalene

Database IDs

• CAS Number: 263389-18-0
• MDL Number: MFCD06245435
• PubChem SID: 162038489
• PubChem CID: 2771746

CALCULATED PROPERTIES

• Acid pKa: 12.596053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.464543
• LogD (pH = 7.4): 2.4645405
• Log P: 2.464543
• Molar Refractivity: 100.2902 cm^3
• Polarizability: 37.370003 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic