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

• ChemBase ID: 255183
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1CC)N1CCOCC1
• Canonical SMILES: CCc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-2-10-3-4-11(13(15)16)9-12(10)20(17,18)14-5-7-19-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
• InChIKey: CMDMTXRBPVOHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050946
• PubChem SID: 164311093
• PubChem CID: 16778454

CALCULATED PROPERTIES

• Acid pKa: 3.9602652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.123964705
• LogD (pH = 7.4): -1.7577143
• Log P: 1.4237013
• Molar Refractivity: 73.9822 cm^3
• Polarizability: 28.966028 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%