2-[4-(4-phenylbenzenesulfonyl)morpholin-3-yl]acetic acid

• ChemBase ID: 333357
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: S(=O)(=O)(N1C(CC(=O)O)COCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)CC1COCCN1S(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H19NO5S/c20-18(21)12-16-13-24-11-10-19(16)25(22,23)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16H,10-13H2,(H,20,21)
• InChIKey: KSHBTVROTPRWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-phenylbenzenesulfonyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(4-phenylbenzenesulfonyl)morpholin-3-yl]acetic acid
• Synonyms: [4-(4-biphenylylsulfonyl)-3-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7255027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45594954
• LogD (pH = 7.4): -1.0649015
• Log P: 2.2301168
• Molar Refractivity: 92.6742 cm^3
• Polarizability: 38.073082 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -3.61
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4