5-(morpholine-4-sulfonyl)furan-2-carboxylic acid

• ChemBase ID: 256279
• Molecular Formular: C9H11NO6S
• Molecular Mass: 261.25174
• Monoisotopic Mass: 261.03070808
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccc(o1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C9H11NO6S/c11-9(12)7-1-2-8(16-7)17(13,14)10-3-5-15-6-4-10/h1-2H,3-6H2,(H,11,12)
• InChIKey: KUFFIEBVYHIWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)furan-2-carboxylic acid
• Synonyms: 5-(morpholin-4-ylsulfonyl)-2-furoic acid

Database IDs

• MDL Number: MFCD02320414
• PubChem SID: 164312189
• PubChem CID: 22332701

CALCULATED PROPERTIES

• Acid pKa: 3.0401165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8106303
• LogD (pH = 7.4): -3.8543832
• Log P: -0.38475117
• Molar Refractivity: 55.9842 cm^3
• Polarizability: 22.452763 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%