3-{[3-(carboxymethyl)morpholin-4-yl]sulfonyl}-4-methoxybenzoic acid

• ChemBase ID: 603329
• Molecular Formular: C14H17NO8S
• Molecular Mass: 359.35168
• Monoisotopic Mass: 359.06748751
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N1C(CC(=O)O)COCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1CC(=O)O)C(=O)O
• InChI: InChI=1S/C14H17NO8S/c1-22-11-3-2-9(14(18)19)6-12(11)24(20,21)15-4-5-23-8-10(15)7-13(16)17/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: UWGBEWUSGUYJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(carboxymethyl)morpholin-4-yl]sulfonyl}-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[3-(carboxymethyl)morpholin-4-ylsulfonyl]-4-methoxybenzoic acid
• Synonyms: 3-{[3-(carboxymethyl)-4-morpholinyl]sulfonyl}-4-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.102113
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.6934817
• LogD (pH = 7.4): -6.4961967
• Log P: 0.082803026
• Molar Refractivity: 81.2574 cm^3
• Polarizability: 32.26837 Å^3
• Polar Surface Area: 130.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.03
• LOG S: -2.31
• Polar Surface Area: 130.44 Å^2
• Rotatable Bonds: 5