4-fluoro-3-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 231397
• Molecular Formular: C10H13FN2O3S
• Molecular Mass: 260.2852232
• Monoisotopic Mass: 260.06309151
• SMILES: S(=O)(=O)(c1cc(N)ccc1F)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)N1CCOCC1)N
• InChI: InChI=1S/C10H13FN2O3S/c11-9-2-1-8(12)7-10(9)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: SLZFZVSFWOAOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 4-fluoro-3-(morpholine-4-sulfonyl)aniline
• Synonyms: 4-Fluoro-3-(morpholine-4-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD03968031
• PubChem SID: 164287307
• PubChem CID: 3868145

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.121721156
• LogD (pH = 7.4): 0.121901944
• Log P: 0.12190425
• Molar Refractivity: 62.0006 cm^3
• Polarizability: 23.88861 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%