4-[2-(ethanesulfonyl)phenoxy]aniline

• ChemBase ID: 285339
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: S(=O)(=O)(c1c(Oc2ccc(N)cc2)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccccc1Oc1ccc(cc1)N
• InChI: InChI=1S/C14H15NO3S/c1-2-19(16,17)14-6-4-3-5-13(14)18-12-9-7-11(15)8-10-12/h3-10H,2,15H2,1H3
• InChIKey: RNLGIFBQBIGGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(ethanesulfonyl)phenoxy]aniline
• IUPAC Traditional name: 4-[2-(ethanesulfonyl)phenoxy]aniline
• Synonyms: 4-[2-(ethanesulfonyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD12856993
• PubChem SID: 180670870
• PubChem CID: 54908947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9791919
• LogD (pH = 7.4): 1.9937242
• Log P: 1.9939128
• Molar Refractivity: 75.6684 cm^3
• Polarizability: 29.615707 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%