2-{4-chloro-2-[(1,1-dioxo-1λ6-thiomorpholin-4-yl)methyl]phenoxy}acetic acid

• ChemBase ID: 635111
• Molecular Formular: C13H16ClNO5S
• Molecular Mass: 333.78784
• Monoisotopic Mass: 333.0437713
• SMILES: S1(=O)(=O)CCN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCS(=O)(=O)CC1)Cl
• InChI: InChI=1S/C13H16ClNO5S/c14-11-1-2-12(20-9-13(16)17)10(7-11)8-15-3-5-21(18,19)6-4-15/h1-2,7H,3-6,8-9H2,(H,16,17)
• InChIKey: ANEGRMPCTREOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-2-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]phenoxy}acetic acid
• IUPAC Traditional name: 4-chloro-2-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]phenoxyacetic acid
• Synonyms: {4-chloro-2-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2178354
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7911948
• LogD (pH = 7.4): -2.9485114
• Log P: 0.23414545
• Molar Refractivity: 77.5551 cm^3
• Polarizability: 31.382816 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -3.98
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5