3-(3-methanesulfonylphenyl)propan-1-amine

• ChemBase ID: 814431
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: C(CCc1cc(ccc1)S(=O)(=O)C)N
• Canonical SMILES: NCCCc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C10H15NO2S/c1-14(12,13)10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8H,3,5,7,11H2,1H3
• InChIKey: WLZQPVXERBHYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methanesulfonylphenyl)propan-1-amine
• IUPAC Traditional name: 3-(3-methanesulfonylphenyl)propan-1-amine
• Synonyms: 3-(3-(methylsulfonyl)phenyl)propan-1-amine

Database IDs

• CAS Number: 1196151-86-6

CALCULATED PROPERTIES

• Acid pKa: 19.698683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3283148
• LogD (pH = 7.4): -1.5099864
• Log P: 0.67255265
• Molar Refractivity: 57.891 cm^3
• Polarizability: 23.276518 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%