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

• ChemBase ID: 113302
• Molecular Formular: C12H10FNO3S
• Molecular Mass: 267.2761032
• Monoisotopic Mass: 267.03654241
• SMILES: S(=O)(=O)(Nc1ccc(cc1)O)c1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-8,14-15H
• InChIKey: BJEZQBZYTAKYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(4-hydroxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-(4-hydroxyphenyl)benzenesulfonamide
• Synonyms: 4-fluoro-N-(4-hydroxyphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02216760
• PubChem SID: 162097955
• PubChem CID: 764850

CALCULATED PROPERTIES

• Acid pKa: 8.194221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.299266
• LogD (pH = 7.4): 2.241624
• Log P: 2.3000476
• Molar Refractivity: 65.0875 cm^3
• Polarizability: 25.519075 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.5

Product Information

• Purity: 95+%