disodium 15-chloro-10-hydroxy-5-methyl-7-(3-sulfonatophenyl)-9,11-dioxa-2,3,6,7-tetraaza-10-chromatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene-13-sulfonate

• ChemBase ID: 158713
• Molecular Formular: C16H10ClCrN4Na2O9S2
• Molecular Mass: 599.83064
• Monoisotopic Mass: 598.87781866
• SMILES: Cc1c2c(n(n1)c1cccc(c1)S(=O)(=O)[O-])O[Cr](Oc1c(cc(cc1S(=O)(=O)[O-])Cl)N=N2)O.[Na+].[Na+]
• Canonical SMILES: O[Cr]1Oc2c(N=Nc3c(O1)c(cc(c3)Cl)S(=O)(=O)[O-])c(nn2c1cccc(c1)S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C16H13ClN4O8S2.Cr.2Na.H2O/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;;;/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29);;;;1H2/q;+3;2*+1;/p-5
• InChIKey: PUSJEIYKVMRCRF-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 15-chloro-10-hydroxy-5-methyl-7-(3-sulfonatophenyl)-9,11-dioxa-2,3,6,7-tetraaza-10-chromatricyclo[10.4.0.0^4,^8]hexadeca-1(12),2,4(8),5,13,15-hexaene-13-sulfonate
• IUPAC Traditional name: disodium 15-chloro-10-hydroxy-5-methyl-7-(3-sulfonatophenyl)-9,11-dioxa-2,3,6,7-tetraaza-10-chromatricyclo[10.4.0.0^4,^8]hexadeca-1(12),2,4(8),5,13,15-hexaene-13-sulfonate
• Synonyms: Acid Red 183

Database IDs

• CAS Number: 6408-31-7
• EC Number: 229-054-5
• PubChem SID: 24852024; 162252849
• PubChem CID: 71312670
• Color Index Number: 18800

CALCULATED PROPERTIES

• Acid pKa: -2.9988325
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): -3.6210988
• LogD (pH = 7.4): -3.6211
• Log P: -3.3232763
• Molar Refractivity: 110.4875 cm^3
• Polarizability: 46.31909 Å^3
• Polar Surface Area: 195.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 494 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 30%
• Empirical Formula (Hill Notation): C16H11ClN4Na2O8S2 · xCr

DETAILS

Sigma Aldrich - 201820

Packaging
25 g in glass bottle