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

• ChemBase ID: 118565
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCN
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H13NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: CQTYBCCVEBZJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)ethanamine
• Synonyms: {2-[(4-methylphenyl)sulfonyl]ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD03840167
• PubChem SID: 162102701
• PubChem CID: 4339463

CALCULATED PROPERTIES

• Acid pKa: 19.304552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8043574
• LogD (pH = 7.4): -0.12003167
• Log P: 0.6821812
• Molar Refractivity: 52.556 cm^3
• Polarizability: 21.437416 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.486

Product Information

• Purity: 95+%
• Salt Data: HCl