1-(3,4-dimethylbenzenesulfonyl)butan-2-amine

• ChemBase ID: 242427
• Molecular Formular: C12H19NO2S
• Molecular Mass: 241.34976
• Monoisotopic Mass: 241.11364985
• SMILES: S(=O)(=O)(CC(N)CC)c1cc(c(cc1)C)C
• Canonical SMILES: CCC(CS(=O)(=O)c1ccc(c(c1)C)C)N
• InChI: InChI=1S/C12H19NO2S/c1-4-11(13)8-16(14,15)12-6-5-9(2)10(3)7-12/h5-7,11H,4,8,13H2,1-3H3
• InChIKey: NJTCGKBRTPKVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylbenzenesulfonyl)butan-2-amine
• IUPAC Traditional name: 1-(3,4-dimethylbenzenesulfonyl)butan-2-amine
• Synonyms: 1-(3,4-dimethylbenzenesulfonyl)butan-2-amine

Database IDs

• MDL Number: MFCD09893735
• PubChem SID: 164298337
• PubChem CID: 24263969

CALCULATED PROPERTIES

• Acid pKa: 19.61449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5483939
• LogD (pH = 7.4): 1.0619106
• Log P: 2.1347
• Molar Refractivity: 66.54 cm^3
• Polarizability: 26.882666 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%