2-(4-fluorophenoxy)-5-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 232528
• Molecular Formular: C16H17FN2O4S
• Molecular Mass: 352.3805832
• Monoisotopic Mass: 352.08930625
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(Oc2ccc(F)cc2)cc1)N
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H17FN2O4S/c17-12-1-3-13(4-2-12)23-16-6-5-14(11-15(16)18)24(20,21)19-7-9-22-10-8-19/h1-6,11H,7-10,18H2
• InChIKey: IJSLLTJUFGZFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04617221
• PubChem SID: 164288438
• PubChem CID: 3595474

CALCULATED PROPERTIES

• Acid pKa: 18.525364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6221746
• LogD (pH = 7.4): 1.6221912
• Log P: 1.6221914
• Molar Refractivity: 88.2414 cm^3
• Polarizability: 34.148148 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%