4-bromo-2-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 279018
• Molecular Formular: C10H13BrN2O3S
• Molecular Mass: 321.19082
• Monoisotopic Mass: 319.98302529
• SMILES: S(=O)(=O)(c1cc(ccc1N)Br)N1CCOCC1
• Canonical SMILES: Nc1ccc(cc1S(=O)(=O)N1CCOCC1)Br
• InChI: InChI=1S/C10H13BrN2O3S/c11-8-1-2-9(12)10(7-8)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: CJUWCXPTNIDYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 4-bromo-2-(morpholine-4-sulfonyl)aniline
• Synonyms: 4-bromo-2-(morpholine-4-sulfonyl)aniline

Database IDs

• MDL Number: MFCD12845532
• PubChem SID: 164334928
• PubChem CID: 54595096

CALCULATED PROPERTIES

• Acid pKa: 17.394281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74794084
• LogD (pH = 7.4): 0.7479548
• Log P: 0.74795496
• Molar Refractivity: 69.407 cm^3
• Polarizability: 27.055607 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%