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

• ChemBase ID: 13453
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: c12cc(ccc1OCCO2)S(=O)(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H15NO6S/c1-2-9(12(14)15)13-20(16,17)8-3-4-10-11(7-8)19-6-5-18-10/h3-4,7,9,13H,2,5-6H2,1H3,(H,14,15)
• InChIKey: IBEKICGYLZCGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00706443
• PubChem SID: 160976760
• PubChem CID: 3153127

CALCULATED PROPERTIES

• Acid pKa: 2.680914
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8570958
• LogD (pH = 7.4): -2.6174648
• Log P: 0.8853551
• Molar Refractivity: 69.1725 cm^3
• Polarizability: 27.962091 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false