4-bromo-3-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 228483
• Molecular Formular: C11H12BrNO5S
• Molecular Mass: 350.18568
• Monoisotopic Mass: 348.96195549
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Br)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)Br
• InChI: InChI=1S/C11H12BrNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: RMFTWSQXRNWNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-bromo-3-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 4-Bromo-3-(morpholine-4-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00625739
• PubChem SID: 164284393
• PubChem CID: 767903

CALCULATED PROPERTIES

• Acid pKa: 3.7119272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5528199
• LogD (pH = 7.4): -2.066165
• Log P: 1.2344638
• Molar Refractivity: 71.9628 cm^3
• Polarizability: 28.39268 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%