1-(4-methanesulfonyl-3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 281709
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: S(=O)(=O)(c1c(cc(cc1)C(N)C)OC)C
• Canonical SMILES: COc1cc(ccc1S(=O)(=O)C)C(N)C
• InChI: InChI=1S/C10H15NO3S/c1-7(11)8-4-5-10(15(3,12)13)9(6-8)14-2/h4-7H,11H2,1-3H3
• InChIKey: JMWFOLYLQDCOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(4-methanesulfonyl-3-methoxyphenyl)ethanamine
• Synonyms: 1-(4-methanesulfonyl-3-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD14705921
• PubChem SID: 180667240
• PubChem CID: 47003471

CALCULATED PROPERTIES

• Acid pKa: 19.599186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7201219
• LogD (pH = 7.4): -1.4455643
• Log P: 0.19822656
• Molar Refractivity: 59.417 cm^3
• Polarizability: 24.041153 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%