(4-methoxy-3-nitrophenyl)methanesulfonyl fluoride

• ChemBase ID: 269130
• Molecular Formular: C8H8FNO5S
• Molecular Mass: 249.2162232
• Monoisotopic Mass: 249.01072158
• SMILES: [N+](=O)(c1c(ccc(c1)CS(=O)(=O)F)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])CS(=O)(=O)F
• InChI: InChI=1S/C8H8FNO5S/c1-15-8-3-2-6(5-16(9,13)14)4-7(8)10(11)12/h2-4H,5H2,1H3
• InChIKey: VNLNWBAJFFMVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3-nitrophenyl)methanesulfonyl fluoride
• IUPAC Traditional name: (4-methoxy-3-nitrophenyl)methanesulfonyl fluoride
• Synonyms: (4-methoxy-3-nitrophenyl)methanesulfonyl fluoride

Database IDs

• MDL Number: MFCD16817499
• PubChem SID: 164325040
• PubChem CID: 50989188

CALCULATED PROPERTIES

• Acid pKa: 16.769789
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1764088
• LogD (pH = 7.4): 1.1764088
• Log P: 1.1764088
• Molar Refractivity: 53.9925 cm^3
• Polarizability: 20.757143 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%