disodium 2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

• ChemBase ID: 135421
• Molecular Formular: C20H8I4Na2O4
• Molecular Mass: 865.87254
• Monoisotopic Mass: 865.6396893
• SMILES: c1ccc(c(c1)/C(=C\1/C=C(C(=O)C(=C1)I)I)/c1cc(c(c(c1)I)[O-])I)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C1C(=C/C(=C(\c2ccccc2C(=O)[O-])/c2cc(I)c(c(c2)I)[O-])/C=C1I)I.[Na+].[Na+]
• InChI: InChI=1S/C20H10I4O4.2Na/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28;;/h1-8,25H,(H,27,28);;/q;2*+1/p-2
• InChIKey: CWHBCTLVWOCMPQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
• IUPAC Traditional name: disodium 2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
• Synonyms: 3′,3′′,5′,5′′-Tetraiodophenolphthalein sodium salt

Database IDs

• CAS Number: 632-73-5
• MDL Number: MFCD00001613
• PubChem SID: 24853468; 162229695
• PubChem CID: 75194

CALCULATED PROPERTIES

• Acid pKa: 3.6341712
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.211578
• LogD (pH = 7.4): 3.0172942
• Log P: 7.099163
• Molar Refractivity: 178.1288 cm^3
• Polarizability: 55.168457 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 400 nm; λmax 590 nm (2nd)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H8I4Na2O4