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

• ChemBase ID: 278565
• Molecular Formular: C12H14O6S
• Molecular Mass: 286.30096
• Monoisotopic Mass: 286.05110917
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H14O6S/c13-12(14)4-7-19(15,16)9-2-3-10-11(8-9)18-6-1-5-17-10/h2-3,8H,1,4-7H2,(H,13,14)
• InChIKey: ZUBRSJTYKYZRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047648
• PubChem SID: 164334475
• PubChem CID: 16775221

CALCULATED PROPERTIES

• Acid pKa: 2.9756486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.230886
• LogD (pH = 7.4): -3.2235801
• Log P: 0.2538319
• Molar Refractivity: 66.5854 cm^3
• Polarizability: 26.798052 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.914

Product Information

• Purity: 95%