[2-(benzenesulfonyl)ethyl](methyl)amine

• ChemBase ID: 76201
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1ccccc1)CCNC
• Canonical SMILES: CNCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H13NO2S/c1-10-7-8-13(11,12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
• InChIKey: PZBLTCZCXLHCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzenesulfonyl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(benzenesulfonyl)ethyl](methyl)amine
• Synonyms: [2-(Methylamino)ethyl]sulphonylbenzene

Database IDs

• MDL Number: MFCD02089404
• PubChem SID: 162041109
• PubChem CID: 5152138

CALCULATED PROPERTIES

• Acid pKa: 19.253342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0318923
• LogD (pH = 7.4): -0.3085957
• Log P: 0.6013402
• Molar Refractivity: 52.2894 cm^3
• Polarizability: 21.513771 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful