4-(3-methanesulfonylphenoxy)aniline

• ChemBase ID: 277537
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: S(=O)(=O)(c1cc(Oc2ccc(N)cc2)ccc1)C
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C13H13NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-11-7-5-10(14)6-8-11/h2-9H,14H2,1H3
• InChIKey: KJADUWAWYMPMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methanesulfonylphenoxy)aniline
• IUPAC Traditional name: 4-(3-methanesulfonylphenoxy)aniline
• Synonyms: 4-(3-methanesulfonylphenoxy)aniline

Database IDs

• MDL Number: MFCD12066135
• PubChem SID: 164333447
• PubChem CID: 43806851

CALCULATED PROPERTIES

• Acid pKa: 19.676739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4704862
• LogD (pH = 7.4): 1.4847308
• Log P: 1.4849156
• Molar Refractivity: 71.0028 cm^3
• Polarizability: 27.773977 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%