3-[(2-methoxyethanesulfonyl)methyl]aniline

• ChemBase ID: 273824
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: S(=O)(=O)(CCOC)Cc1cc(N)ccc1
• Canonical SMILES: COCCS(=O)(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C10H15NO3S/c1-14-5-6-15(12,13)8-9-3-2-4-10(11)7-9/h2-4,7H,5-6,8,11H2,1H3
• InChIKey: MGDVOAHFNAOFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethanesulfonyl)methyl]aniline
• IUPAC Traditional name: 3-[(2-methoxyethanesulfonyl)methyl]aniline
• Synonyms: 3-{[(2-methoxyethane)sulfonyl]methyl}aniline

Database IDs

• MDL Number: MFCD12172276
• PubChem SID: 164329734
• PubChem CID: 43446201

CALCULATED PROPERTIES

• Acid pKa: 19.891695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1631754
• LogD (pH = 7.4): -0.14821579
• Log P: -0.14802165
• Molar Refractivity: 60.3099 cm^3
• Polarizability: 23.716948 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.464

Product Information

• Purity: 95%