(4-methyl-3-nitrophenyl)methyl methanesulfonate

• ChemBase ID: 804022
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: CS(=O)(=O)OCc1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)COS(=O)(=O)C
• InChI: InChI=1S/C9H11NO5S/c1-7-3-4-8(5-9(7)10(11)12)6-15-16(2,13)14/h3-5H,6H2,1-2H3
• InChIKey: JKXXLEMCDCRSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-3-nitrophenyl)methyl methanesulfonate
• IUPAC Traditional name: (4-methyl-3-nitrophenyl)methyl methanesulfonate
• Synonyms: 4-METHYL-3-NITROBENZYL METHANESULFONATE

Database IDs

• CAS Number: 348165-80-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5954659
• LogD (pH = 7.4): 1.5954659
• Log P: 1.5954659
• Molar Refractivity: 56.9881 cm^3
• Polarizability: 22.63791 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%