4-fluoro-N-(4-hydroxyphenyl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 231212
• Molecular Formular: C13H12FNO3S
• Molecular Mass: 281.3026832
• Monoisotopic Mass: 281.05219247
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C13H12FNO3S/c1-15(11-4-6-12(16)7-5-11)19(17,18)13-8-2-10(14)3-9-13/h2-9,16H,1H3
• InChIKey: MYHFYWWLDZWBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(4-hydroxyphenyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
• Synonyms: 4-Fluoro-N-(4-hydroxy-phenyl)-N-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03987990
• PubChem SID: 164287122
• PubChem CID: 2432620

CALCULATED PROPERTIES

• Acid pKa: 9.500971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5236807
• LogD (pH = 7.4): 2.520314
• Log P: 2.5237238
• Molar Refractivity: 69.9842 cm^3
• Polarizability: 27.345919 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%