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

• ChemBase ID: 236599
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H15NO6S/c14-12(15)4-5-13-20(16,17)9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8,13H,1,4-7H2,(H,14,15)
• InChIKey: MLOYLSJFWZFPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)propanoic acid
• Synonyms: 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD06345759
• PubChem SID: 164292509
• PubChem CID: 3810561

CALCULATED PROPERTIES

• Acid pKa: 2.9106321
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4522574
• LogD (pH = 7.4): -3.39377
• Log P: 0.09104096
• Molar Refractivity: 69.7194 cm^3
• Polarizability: 27.96237 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 205°C
• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%