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

• ChemBase ID: 117211
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: S(=O)(=O)(c1ccc(cc1)OCC)CCN
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C10H15NO3S/c1-2-14-9-3-5-10(6-4-9)15(12,13)8-7-11/h3-6H,2,7-8,11H2,1H3
• InChIKey: YLLRNVTXGQNTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09907571
• PubChem SID: 162102017
• PubChem CID: 17028058

CALCULATED PROPERTIES

• Acid pKa: 19.313686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.118642
• LogD (pH = 7.4): -0.43431637
• Log P: 0.36789647
• Molar Refractivity: 58.7266 cm^3
• Polarizability: 24.04284 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.485

Product Information

• Purity: 95+%
• Salt Data: HCl