1-(4-methoxybenzenesulfonyl)azetidin-3-amine

• ChemBase ID: 244032
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(N1CC(C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CC(C1)N
• InChI: InChI=1S/C10H14N2O3S/c1-15-9-2-4-10(5-3-9)16(13,14)12-6-8(11)7-12/h2-5,8H,6-7,11H2,1H3
• InChIKey: VCXQKILOKRUAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)azetidin-3-amine
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)azetidin-3-amine
• Synonyms: 1-(4-methoxybenzenesulfonyl)azetidin-3-amine

Database IDs

• MDL Number: MFCD18881117
• PubChem SID: 164299942
• PubChem CID: 63766399

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8527617
• LogD (pH = 7.4): -1.3650526
• Log P: -0.03978423
• Molar Refractivity: 60.1235 cm^3
• Polarizability: 24.474188 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.264

Product Information

• Purity: 95%