4-(4-bromobenzenesulfonyl)aniline hydrochloride

• ChemBase ID: 259344
• Molecular Formular: C12H11BrClNO2S
• Molecular Mass: 348.64324
• Monoisotopic Mass: 346.93823928
• SMILES: S(=O)(=O)(c1ccc(N)cc1)c1ccc(cc1)Br.Cl
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C12H10BrNO2S.ClH/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;/h1-8H,14H2;1H
• InChIKey: AJFBWCQEOGZIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzenesulfonyl)aniline hydrochloride
• IUPAC Traditional name: 4-(4-bromobenzenesulfonyl)aniline hydrochloride
• Synonyms: 4-[(4-bromobenzene)sulfonyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD11858023
• PubChem SID: 164315254
• PubChem CID: 42962522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.867792
• LogD (pH = 7.4): 2.8679056
• Log P: 2.867907
• Molar Refractivity: 71.9134 cm^3
• Polarizability: 28.295794 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%