4-chloro-N-[2-(hydroxymethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 44567
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: S(=O)(=O)(Nc1c(CO)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: OCc1ccccc1NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO3S/c14-11-5-7-12(8-6-11)19(17,18)15-13-4-2-1-3-10(13)9-16/h1-8,15-16H,9H2
• InChIKey: NTRCTWQKMJAECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(hydroxymethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[2-(hydroxymethyl)phenyl]benzenesulfonamide
• Synonyms: 4-Chloro-N-[2-(hydroxymethyl)phenyl]-benzenesulfonamide; 4-chloro-N-[2-(hydroxymethyl)phenyl]benzenesulfonamide; 4-Chloro-N-[2-(hydroxymethyl)phenyl]benzenesulphonamide; 2-[(4-Chlorophenylsulphonyl)amino]benzyl alcohol

Database IDs

• CAS Number: 353254-99-6
• MDL Number: MFCD01647380
• PubChem SID: 162049330
• PubChem CID: 740903

CALCULATED PROPERTIES

• Acid pKa: 7.622183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.294714
• LogD (pH = 7.4): 2.1223335
• Log P: 2.297606
• Molar Refractivity: 74.5109 cm^3
• Polarizability: 29.551382 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%