2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 242631
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCOCC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H20N2O6S/c18-15(19)13-11-12(24(20,21)17-5-9-23-10-6-17)1-2-14(13)16-3-7-22-8-4-16/h1-2,11H,3-10H2,(H,18,19)
• InChIKey: PDGGGTAUHVTAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 2-morpholin-4-yl-5-(morpholin-4-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD06372770
• PubChem SID: 164298541
• PubChem CID: 4961661

CALCULATED PROPERTIES

• Acid pKa: 4.136297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0238949
• LogD (pH = 7.4): -2.7205176
• Log P: 0.3552546
• Molar Refractivity: 87.8431 cm^3
• Polarizability: 33.888462 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.272

Product Information

• Purity: 95%