1-(benzenesulfonyl)butan-2-amine

• ChemBase ID: 242497
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(CC(N)CC)c1ccccc1
• Canonical SMILES: CCC(CS(=O)(=O)c1ccccc1)N
• InChI: InChI=1S/C10H15NO2S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h3-7,9H,2,8,11H2,1H3
• InChIKey: CZSHVGQOIADRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)butan-2-amine
• IUPAC Traditional name: 1-(benzenesulfonyl)butan-2-amine
• Synonyms: 1-(benzenesulfonyl)butan-2-amine

Database IDs

• MDL Number: MFCD09893729
• PubChem SID: 164298407
• PubChem CID: 24263963

CALCULATED PROPERTIES

• Acid pKa: 19.596588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5752367
• LogD (pH = 7.4): 0.03506781
• Log P: 1.1078572
• Molar Refractivity: 56.4576 cm^3
• Polarizability: 23.35411 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%