2-(4-tert-butylbenzenesulfonyl)ethan-1-amine

• ChemBase ID: 272058
• Molecular Formular: C12H19NO2S
• Molecular Mass: 241.34976
• Monoisotopic Mass: 241.11364985
• SMILES: S(=O)(=O)(c1ccc(C(C)(C)C)cc1)CCN
• Canonical SMILES: NCCS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H19NO2S/c1-12(2,3)10-4-6-11(7-5-10)16(14,15)9-8-13/h4-7H,8-9,13H2,1-3H3
• InChIKey: HVXRXGNDSDLWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylbenzenesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-tert-butylbenzenesulfonyl)ethanamine
• Synonyms: 2-[(4-tert-butylbenzene)sulfonyl]ethan-1-amine

Database IDs

• MDL Number: MFCD09893686
• PubChem SID: 164327968
• PubChem CID: 24263921

CALCULATED PROPERTIES

• Acid pKa: 19.300426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7727225
• LogD (pH = 7.4): 0.9116032
• Log P: 1.713816
• Molar Refractivity: 66.1807 cm^3
• Polarizability: 26.957546 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.934

Product Information

• Purity: 95%