3-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)propanoic acid

• ChemBase ID: 31284
• Molecular Formular: C11H12O6S
• Molecular Mass: 272.27438
• Monoisotopic Mass: 272.0354591
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12O6S/c12-11(13)3-6-18(14,15)8-1-2-9-10(7-8)17-5-4-16-9/h1-2,7H,3-6H2,(H,12,13)
• InChIKey: SYGGMOZNASWJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)propanoic acid
• Synonyms: 3-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-propionic acid; 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD07364109
• PubChem SID: 160994591
• PubChem CID: 6496750

CALCULATED PROPERTIES

• Acid pKa: 2.9597828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3052142
• LogD (pH = 7.4): -3.285303
• Log P: 0.19387214
• Molar Refractivity: 61.72 cm^3
• Polarizability: 24.979082 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.755

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%