4-[4-(morpholine-4-sulfonyl)benzenesulfonamido]butanoic acid

• ChemBase ID: 236489
• Molecular Formular: C14H20N2O7S2
• Molecular Mass: 392.4478
• Monoisotopic Mass: 392.07119299
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(S(=O)(=O)NCCCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H20N2O7S2/c17-14(18)2-1-7-15-24(19,20)12-3-5-13(6-4-12)25(21,22)16-8-10-23-11-9-16/h3-6,15H,1-2,7-11H2,(H,17,18)
• InChIKey: SVGOVWRQLRIXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(morpholine-4-sulfonyl)benzenesulfonamido]butanoic acid
• IUPAC Traditional name: 4-[4-(morpholine-4-sulfonyl)benzenesulfonamido]butanoic acid
• Synonyms: 4-({[4-(morpholin-4-ylsulfonyl)phenyl]sulfonyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD06335584
• PubChem SID: 164292399
• PubChem CID: 5006171

CALCULATED PROPERTIES

• Acid pKa: 3.1221554
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7085965
• LogD (pH = 7.4): -3.818864
• Log P: -0.35850766
• Molar Refractivity: 89.6774 cm^3
• Polarizability: 36.32189 Å^3
• Polar Surface Area: 130.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.807

Product Information

• Purity: 95%