(2-nitrophenyl)methyl methanesulfonate

• ChemBase ID: 116741
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: S(=O)(=O)(OCc1c([N+](=O)[O-])cccc1)C
• Canonical SMILES: [O-][N+](=O)c1ccccc1COS(=O)(=O)C
• InChI: InChI=1S/C8H9NO5S/c1-15(12,13)14-6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3
• InChIKey: OYWSURWXROADBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)methyl methanesulfonate
• IUPAC Traditional name: (2-nitrophenyl)methyl methanesulfonate
• Synonyms: 2-Nitrobenzyl methanesulfonate

Database IDs

• MDL Number: MFCD16653092
• PubChem SID: 162101041
• PubChem CID: 23374921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0820445
• LogD (pH = 7.4): 1.0820445
• Log P: 1.0820445
• Molar Refractivity: 52.9511 cm^3
• Polarizability: 20.891037 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.313

Product Information

• Purity: 95+%