5-(morpholine-4-sulfonyl)-2-phenoxyaniline

• ChemBase ID: 233303
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(Oc2ccccc2)cc1)N
• Canonical SMILES: Nc1cc(ccc1Oc1ccccc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H18N2O4S/c17-15-12-14(23(19,20)18-8-10-21-11-9-18)6-7-16(15)22-13-4-2-1-3-5-13/h1-7,12H,8-11,17H2
• InChIKey: OPDRFNOUUAEXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2-phenoxyaniline
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-2-phenoxyaniline
• Synonyms: 5-(morpholin-4-ylsulfonyl)-2-phenoxyaniline

Database IDs

• MDL Number: MFCD04638761
• PubChem SID: 164289213
• PubChem CID: 3809457

CALCULATED PROPERTIES

• Acid pKa: 18.523455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4794672
• LogD (pH = 7.4): 1.4794892
• Log P: 1.4794894
• Molar Refractivity: 88.025 cm^3
• Polarizability: 34.42179 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.834

Product Information

• Purity: 95%