1-(4-methanesulfonylphenyl)propan-1-amine

• ChemBase ID: 308716
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(c1ccc(cc1)C(N)CC)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)N
• InChI: InChI=1S/C10H15NO2S/c1-3-10(11)8-4-6-9(7-5-8)14(2,12)13/h4-7,10H,3,11H2,1-2H3
• InChIKey: ZIZSARFJVCTMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)propan-1-amine
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)propan-1-amine
• Synonyms: 1-[4-(methylsulfonyl)phenyl]-1-propanamine

Database IDs

• CAS Number: 889937-01-3
• MDL Number: MFCD12827484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.062743
• LogD (pH = 7.4): -0.86654437
• Log P: 0.87842023
• Molar Refractivity: 57.4778 cm^3
• Polarizability: 23.349016 Å^3
• Polar Surface Area: 60.16 Å^2