2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 231480
• Molecular Formular: C17H17NO6S
• Molecular Mass: 363.38498
• Monoisotopic Mass: 363.07765827
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C17H17NO6S/c19-17(20)14(10-12-4-2-1-3-5-12)18-25(21,22)13-6-7-15-16(11-13)24-9-8-23-15/h1-7,11,14,18H,8-10H2,(H,19,20)
• InChIKey: CTXXQYXYLRHJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD00704306
• PubChem SID: 164287390
• PubChem CID: 2841381

CALCULATED PROPERTIES

• Acid pKa: 2.9203894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5154021
• LogD (pH = 7.4): -1.4646945
• Log P: 2.019159
• Molar Refractivity: 89.2675 cm^3
• Polarizability: 35.621838 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.883

Product Information

• Purity: 95%