methyl 3-[(4-methylphenyl)sulfanyl]-4-nitrobenzoate

• ChemBase ID: 54732
• Molecular Formular: C15H13NO4S
• Molecular Mass: 303.33302
• Monoisotopic Mass: 303.0565289
• SMILES: [N+](=O)(c1c(Sc2ccc(cc2)C)cc(C(=O)OC)cc1)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)Sc1ccc(cc1)C)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO4S/c1-10-3-6-12(7-4-10)21-14-9-11(15(17)20-2)5-8-13(14)16(18)19/h3-9H,1-2H3
• InChIKey: XCZJXKQJMHVPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-methylphenyl)sulfanyl]-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-[(4-methylphenyl)sulfanyl]-4-nitrobenzoate
• Synonyms: Methyl 3-[(4-methylphenyl)sulfanyl]-4-nitrobenzoate

Database IDs

• MDL Number: MFCD18803534
• PubChem SID: 162059495
• PubChem CID: 53396413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.618878
• LogD (pH = 7.4): 4.618878
• Log P: 4.618878
• Molar Refractivity: 83.1333 cm^3
• Polarizability: 31.022984 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%