methyl 3-methanesulfonyl-5-nitrobenzoate

• ChemBase ID: 269599
• Molecular Formular: C9H9NO6S
• Molecular Mass: 259.23586
• Monoisotopic Mass: 259.01505801
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cc(C(=O)OC)c1)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO6S/c1-16-9(11)6-3-7(10(12)13)5-8(4-6)17(2,14)15/h3-5H,1-2H3
• InChIKey: GMIGFHIVYKZHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methanesulfonyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-methanesulfonyl-5-nitrobenzoate
• Synonyms: methyl 3-methanesulfonyl-5-nitrobenzoate

Database IDs

• MDL Number: MFCD12412138
• PubChem SID: 164325509
• PubChem CID: 43449009

CALCULATED PROPERTIES

• Acid pKa: 19.086082
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7570155
• LogD (pH = 7.4): 0.7570155
• Log P: 0.7570155
• Molar Refractivity: 59.4116 cm^3
• Polarizability: 22.813166 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%