4-fluoro-2-(N-methanesulfonylmethanesulfonamido)phenyl methanesulfonate

• ChemBase ID: 248839
• Molecular Formular: C9H12FNO7S3
• Molecular Mass: 361.3874832
• Monoisotopic Mass: 360.97599295
• SMILES: N(c1c(OS(=O)(=O)C)ccc(c1)F)(S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: Fc1ccc(c(c1)N(S(=O)(=O)C)S(=O)(=O)C)OS(=O)(=O)C
• InChI: InChI=1S/C9H12FNO7S3/c1-19(12,13)11(20(2,14)15)8-6-7(10)4-5-9(8)18-21(3,16)17/h4-6H,1-3H3
• InChIKey: ZGHDIMDVKGUCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(N-methanesulfonylmethanesulfonamido)phenyl methanesulfonate
• IUPAC Traditional name: 4-fluoro-2-(N-methanesulfonylmethanesulfonamido)phenyl methanesulfonate
• Synonyms: 4-fluoro-2-(N-methanesulfonylmethanesulfonamido)phenyl methanesulfonate

Database IDs

• PubChem SID: 164304749
• PubChem CID: 71758604

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.92496616
• LogD (pH = 7.4): -0.92496616
• Log P: -0.92496616
• Molar Refractivity: 70.8579 cm^3
• Polarizability: 30.287613 Å^3
• Polar Surface Area: 114.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%