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

• ChemBase ID: 239246
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C12H15NO6S/c1-8(12(14)15)13-20(16,17)9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7-8,13H,2,5-6H2,1H3,(H,14,15)
• InChIKey: JBVUPFJZEUPOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06355939
• PubChem SID: 164295156
• PubChem CID: 3963804

CALCULATED PROPERTIES

• Acid pKa: 2.5810368
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4014661
• LogD (pH = 7.4): -3.085469
• Log P: 0.42279246
• Molar Refractivity: 69.5139 cm^3
• Polarizability: 27.962278 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%