1-[isocyano(3-nitrophenyl)methanesulfonyl]-4-methylbenzene

• ChemBase ID: 73555
• Molecular Formular: C15H12N2O4S
• Molecular Mass: 316.33178
• Monoisotopic Mass: 316.05177787
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1cccc(c1)[N+](=O)[O-])[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N2O4S/c1-11-6-8-14(9-7-11)22(20,21)15(16-2)12-4-3-5-13(10-12)17(18)19/h3-10,15H,1H3
• InChIKey: FSVLATNYQZFZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[isocyano(3-nitrophenyl)methanesulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1-[isocyano(3-nitrophenyl)methanesulfonyl]-4-methylbenzene
• Synonyms: Isocyano(3-nitrophenyl)methyl-4-methylphenyl sulphone

Database IDs

• MDL Number: MFCD06245428
• PubChem SID: 162038474
• PubChem CID: 2771738

CALCULATED PROPERTIES

• Acid pKa: 9.321467
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4149852
• LogD (pH = 7.4): 1.4098806
• Log P: 1.4150506
• Molar Refractivity: 91.1647 cm^3
• Polarizability: 31.711481 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive