N-(5-fluoro-2-hydroxyphenyl)methanesulfonamide

• ChemBase ID: 249135
• Molecular Formular: C7H8FNO3S
• Molecular Mass: 205.2067232
• Monoisotopic Mass: 205.02089234
• SMILES: S(=O)(=O)(Nc1cc(ccc1O)F)C
• Canonical SMILES: Oc1ccc(cc1NS(=O)(=O)C)F
• InChI: InChI=1S/C7H8FNO3S/c1-13(11,12)9-6-4-5(8)2-3-7(6)10/h2-4,9-10H,1H3
• InChIKey: DCBABNKGNBXZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-hydroxyphenyl)methanesulfonamide
• IUPAC Traditional name: N-(5-fluoro-2-hydroxyphenyl)methanesulfonamide
• Synonyms: N-(5-fluoro-2-hydroxyphenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD17000008
• PubChem SID: 164305045
• PubChem CID: 64794604

CALCULATED PROPERTIES

• Acid pKa: 7.2173266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8281901
• LogD (pH = 7.4): 0.46626922
• Log P: 0.83552164
• Molar Refractivity: 44.9385 cm^3
• Polarizability: 17.923792 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.783

Product Information

• Purity: 95%