4-(4-methanesulfonylphenoxy)aniline

• ChemBase ID: 268484
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: S(=O)(=O)(c1ccc(Oc2ccc(N)cc2)cc1)C
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H13NO3S/c1-18(15,16)13-8-6-12(7-9-13)17-11-4-2-10(14)3-5-11/h2-9H,14H2,1H3
• InChIKey: YLPRHFLWIYEAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenoxy)aniline
• IUPAC Traditional name: 4-(4-methanesulfonylphenoxy)aniline
• Synonyms: 4-(4-methanesulfonylphenoxy)aniline

Database IDs

• MDL Number: MFCD12066129
• PubChem SID: 164324394
• PubChem CID: 23023072

CALCULATED PROPERTIES

• Acid pKa: 19.719791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4688804
• LogD (pH = 7.4): 1.48471
• Log P: 1.4849156
• Molar Refractivity: 71.0028 cm^3
• Polarizability: 27.773453 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%