2-(4-methoxybenzenesulfonyl)ethan-1-amine

• ChemBase ID: 117210
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)CCN
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C9H13NO3S/c1-13-8-2-4-9(5-3-8)14(11,12)7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: QFEHAAZKPDZYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonyl)ethanamine
• Synonyms: {2-[(4-methoxyphenyl)sulfonyl]ethyl}amine hydrocloride

Database IDs

• MDL Number: MFCD09907570
• PubChem SID: 162102016
• PubChem CID: 16644604

CALCULATED PROPERTIES

• Acid pKa: 19.31404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.47545
• LogD (pH = 7.4): -0.79112434
• Log P: 0.011088502
• Molar Refractivity: 53.978 cm^3
• Polarizability: 22.2074 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.144

Product Information

• Purity: 95+%
• Salt Data: HCl