4-(benzenesulfonyl)aniline hydrochloride

• ChemBase ID: 30513
• Molecular Formular: C12H12ClNO2S
• Molecular Mass: 269.74718
• Monoisotopic Mass: 269.02772731
• SMILES: S(=O)(=O)(c1ccc(N)cc1)c1ccccc1.Cl
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C12H11NO2S.ClH/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11;/h1-9H,13H2;1H
• InChIKey: XWJLQRFZPCHKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)aniline hydrochloride
• IUPAC Traditional name: 4-(benzenesulfonyl)aniline hydrochloride
• Synonyms: 4-Benzenesulfonyl-phenylamine hydrochloride

Database IDs

• MDL Number: MFCD11506465
• PubChem SID: 160993820
• PubChem CID: 22162379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0989902
• LogD (pH = 7.4): 2.0991523
• Log P: 2.0991545
• Molar Refractivity: 64.2906 cm^3
• Polarizability: 25.52305 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false