3-{4-[4-(3-aminophenoxy)benzenesulfonyl]phenoxy}aniline

• ChemBase ID: 295440
• Molecular Formular: C24H20N2O4S
• Molecular Mass: 432.4916
• Monoisotopic Mass: 432.11437813
• SMILES: c1cc(cc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N)N
• Canonical SMILES: Nc1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N
• InChI: InChI=1S/C24H20N2O4S/c25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22/h1-16H,25-26H2
• InChIKey: WCXGOVYROJJXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(3-aminophenoxy)benzenesulfonyl]phenoxy}aniline
• IUPAC Traditional name: 3-{4-[4-(3-aminophenoxy)benzenesulfonyl]phenoxy}aniline
• Synonyms: 4,4'-Bis(3-aminophenoxy)diphenyl sulfone; 4,4'-双(3-氨基苯氧基)二苯基砜

Database IDs

• CAS Number: 30203-11-3
• EC Number: 250-091-8
• MDL Number: MFCD00054738
• PubChem SID: 180680971
• PubChem CID: 121657

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2636366
• LogD (pH = 7.4): 4.2707124
• Log P: 4.270803
• Molar Refractivity: 121.4726 cm^3
• Polarizability: 47.319653 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%