4-(4-bromobenzenesulfonyl)aniline

• ChemBase ID: 112200
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(Br)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2
• InChIKey: NQFSNUDQTQPXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzenesulfonyl)aniline
• IUPAC Traditional name: 4-(4-bromobenzenesulfonyl)aniline
• Synonyms: 4-AMINO-4'-BROMODIPHENYLSULFONE

Database IDs

• CAS Number: 6626-22-8
• PubChem SID: 162097507
• PubChem CID: 246562

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

DETAILS

MP Biomedicals - 05222894

MP Biomedicals Rare Chemical collection