3-(morpholine-4-sulfonyl)propanoic acid

• ChemBase ID: 249841
• Molecular Formular: C7H13NO5S
• Molecular Mass: 223.24682
• Monoisotopic Mass: 223.05144352
• SMILES: S(=O)(=O)(N1CCOCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C7H13NO5S/c9-7(10)1-6-14(11,12)8-2-4-13-5-3-8/h1-6H2,(H,9,10)
• InChIKey: BXZBRLVPYVFGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)propanoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)propanoic acid
• Synonyms: 3-(morpholin-4-ylsulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD07323647
• PubChem SID: 164305751
• PubChem CID: 4962731

CALCULATED PROPERTIES

• Acid pKa: 3.7367117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2025497
• LogD (pH = 7.4): -4.729521
• Log P: -1.4392126
• Molar Refractivity: 47.8426 cm^3
• Polarizability: 19.659075 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.223

Product Information

• Purity: 95%