2-[4-methoxy-3-(morpholine-4-sulfonyl)phenyl]acetic acid

• ChemBase ID: 230975
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: S(=O)(=O)(c1c(ccc(c1)CC(=O)O)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)CC(=O)O
• InChI: InChI=1S/C13H17NO6S/c1-19-11-3-2-10(9-13(15)16)8-12(11)21(17,18)14-4-6-20-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16)
• InChIKey: RPZLZRBTEXGDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methoxy-3-(morpholine-4-sulfonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-methoxy-3-(morpholine-4-sulfonyl)phenyl]acetic acid
• Synonyms: [4-Methoxy-3-(morpholine-4-sulfonyl)-phenyl]-acetic acid

Database IDs

• MDL Number: MFCD03950764
• PubChem SID: 164286885
• PubChem CID: 2396424

CALCULATED PROPERTIES

• Acid pKa: 3.4166803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7834096
• LogD (pH = 7.4): -3.1104336
• Log P: 0.2882053
• Molar Refractivity: 74.8546 cm^3
• Polarizability: 29.795008 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%