2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)acetic acid

• ChemBase ID: 12796
• Molecular Formular: C10H11NO6S
• Molecular Mass: 273.26244
• Monoisotopic Mass: 273.03070808
• SMILES: c12cc(ccc1OCCO2)S(=O)(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H11NO6S/c12-10(13)6-11-18(14,15)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5,11H,3-4,6H2,(H,12,13)
• InChIKey: KMWLQLFXKIZXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-sulfonamidoacetic acid
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD00703836
• PubChem SID: 160976103
• PubChem CID: 3135838

CALCULATED PROPERTIES

• Acid pKa: 2.488325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1029134
• LogD (pH = 7.4): -3.7182825
• Log P: -0.20593151
• Molar Refractivity: 60.1546 cm^3
• Polarizability: 24.33173 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false