3-(2-methanesulfonylethoxy)aniline

• ChemBase ID: 267156
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(CCOc1cc(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1)OCCS(=O)(=O)C
• InChI: InChI=1S/C9H13NO3S/c1-14(11,12)6-5-13-9-4-2-3-8(10)7-9/h2-4,7H,5-6,10H2,1H3
• InChIKey: FDYIFYFLEQQWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methanesulfonylethoxy)aniline
• IUPAC Traditional name: 3-(2-methanesulfonylethoxy)aniline
• Synonyms: 3-(2-methanesulfonylethoxy)aniline

Database IDs

• MDL Number: MFCD12806082
• PubChem SID: 164323066
• PubChem CID: 47002943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3417239
• LogD (pH = 7.4): -0.33376136
• Log P: -0.33365887
• Molar Refractivity: 55.289 cm^3
• Polarizability: 21.872116 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%