3-(benzenesulfonyl)propan-1-amine

• ChemBase ID: 264817
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccccc1)CCCN
• Canonical SMILES: NCCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H13NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
• InChIKey: GHNFGRIDWGVTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)propan-1-amine
• IUPAC Traditional name: 3-(benzenesulfonyl)propan-1-amine
• Synonyms: 3-(benzenesulfonyl)propan-1-amine

Database IDs

• MDL Number: MFCD06213849
• PubChem SID: 164320727
• PubChem CID: 5007910

CALCULATED PROPERTIES

• Acid pKa: 19.911459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7451441
• LogD (pH = 7.4): -1.7078545
• Log P: 0.2287195
• Molar Refractivity: 52.7938 cm^3
• Polarizability: 21.513826 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.414

Product Information

• Purity: 95%