sodium 2-(ethoxycarbonyl)-1,3-dioxo-2,3-dihydro-1H-inden-2-ide

• ChemBase ID: 83734
• Molecular Formular: C12H9NaO4
• Molecular Mass: 240.18723
• Monoisotopic Mass: 240.03985305
• SMILES: O=C1[C-](C(=O)c2ccccc12)C(=O)OCC.[Na+]
• Canonical SMILES: CCOC(=O)[C-]1C(=O)c2c(C1=O)cccc2.[Na+]
• InChI: InChI=1S/C12H9O4.Na/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14;/h3-6H,2H2,1H3;/q-1;+1
• InChIKey: ZLQCEARDLKRSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(ethoxycarbonyl)-1,3-dioxo-2,3-dihydro-1H-inden-2-ide
• IUPAC Traditional name: sodium 2-(ethoxycarbonyl)-1,3-dioxo-2H-inden-2-ide
• Synonyms: Sodium-2-ethoxycarbonylindan-1,3-dione

Database IDs

• MDL Number: MFCD00663550
• PubChem SID: 162070851
• PubChem CID: 19169581

CALCULATED PROPERTIES

• Acid pKa: 1.7509043
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64815307
• LogD (pH = 7.4): -0.6575716
• Log P: 1.4414959
• Molar Refractivity: 55.2518 cm^3
• Polarizability: 21.475025 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true