3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl)propanoic acid

• ChemBase ID: 277998
• Molecular Formular: C12H14O5S
• Molecular Mass: 270.30156
• Monoisotopic Mass: 270.05619455
• SMILES: S(=O)(c1cc2c(OCCCO2)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H14O5S/c13-12(14)4-7-18(15)9-2-3-10-11(8-9)17-6-1-5-16-10/h2-3,8H,1,4-7H2,(H,13,14)
• InChIKey: BPAUSHJSTAPECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl)propanoic acid
• Synonyms: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl)propanoic acid

Database IDs

• MDL Number: MFCD20233460
• PubChem SID: 164333908
• PubChem CID: 53626287

CALCULATED PROPERTIES

• Acid pKa: 3.2067459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1240158
• LogD (pH = 7.4): -3.2973108
• Log P: 0.14693798
• Molar Refractivity: 66.9986 cm^3
• Polarizability: 26.195538 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%