[3-(morpholine-4-sulfonyl)phenyl]methanamine

• ChemBase ID: 115646
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H16N2O3S/c12-9-10-2-1-3-11(8-10)17(14,15)13-4-6-16-7-5-13/h1-3,8H,4-7,9,12H2
• InChIKey: PYSTYMQELDDEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholine-4-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [3-(morpholine-4-sulfonyl)phenyl]methanamine
• Synonyms: [3-(morpholin-4-ylsulfonyl)benzyl]amine

Database IDs

• CAS Number: 933989-32-3
• MDL Number: MFCD09735163
• PubChem SID: 162100404
• PubChem CID: 16788396

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.935509
• LogD (pH = 7.4): -1.5405622
• Log P: -0.0661033
• Molar Refractivity: 65.5572 cm^3
• Polarizability: 26.318964 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.489

Product Information

• Purity: 95+%