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

• ChemBase ID: 17488
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: c1(S(=O)(=O)NCC(=O)O)cc2c(cc1)OCCCO2
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H13NO6S/c13-11(14)7-12-19(15,16)8-2-3-9-10(6-8)18-5-1-4-17-9/h2-3,6,12H,1,4-5,7H2,(H,13,14)
• InChIKey: ZVINSZVTNOMIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)acetic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamidoacetic acid
• Synonyms: (3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-sulfonylamino)-acetic acid; [(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06358059
• PubChem SID: 160980795
• PubChem CID: 2513513

CALCULATED PROPERTIES

• Acid pKa: 2.5065691
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0289078
• LogD (pH = 7.4): -3.6575758
• Log P: -0.14597178
• Molar Refractivity: 65.02 cm^3
• Polarizability: 26.145409 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%