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

• ChemBase ID: 276967
• Molecular Formular: C11H12O5S
• Molecular Mass: 256.27498
• Monoisotopic Mass: 256.04054448
• SMILES: S(=O)(c1cc2c(OCCO2)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12O5S/c12-11(13)3-6-17(14)8-1-2-9-10(7-8)16-5-4-15-9/h1-2,7H,3-6H2,(H,12,13)
• InChIKey: PHYGIHOXGVLYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxine-6-sulfinyl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxine-6-sulfinyl)propanoic acid
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxine-6-sulfinyl)propanoic acid

Database IDs

• MDL Number: MFCD19982359
• PubChem SID: 164332877
• PubChem CID: 53621257

CALCULATED PROPERTIES

• Molar Refractivity: 62.1332 cm^3
• Polarizability: 24.370352 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2015932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.188818
• LogD (pH = 7.4): -3.358184
• Log P: 0.08697824

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%