tetrasodium 3,6-bis[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 112742
• Molecular Formular: C22H10Cl2N4Na4O16S4
• Molecular Mass: 877.45708
• Monoisotopic Mass: 875.79424674
• SMILES: [Na+].[Na+].[Na+].[Na+].Oc1c(cc(Cl)cc1S(=O)(=O)[O-])/N=N/c1c(O)c2c(cc(c(/N=N/c3cc(Cl)cc(c3O)S(=O)(=O)[O-])c2O)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
• Canonical SMILES: Clc1cc(/N=N/c2c(O)c3c(cc2S(=O)(=O)[O-])cc(c(c3O)/N=N/c2cc(Cl)cc(c2O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(c1)S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C22H14Cl2N4O16S4.4Na/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44;;;;/h1-6,29-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4
• InChIKey: NCDAELHWVFKWLY-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 3,6-bis[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: tetrapotassium 3,6-bis[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate; tetrasodium 3,6-bis[2-(5-chloro-2-hydroxy-3-sulfonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: SULFOCHLOROPHENOL S; 2,7-Bis(2-hydroxy-3-sulfo-5-chlorophenylazo)-1,8-di-hydroxynaphthalene-3,6-disulfonic acid; Sulfochlorophenol S sodium calcium salt; 2,7-双(2-羟基-3-磺基-5-氯苯偶氮)-1,8-二羟基萘-3,6-二磺酸; 氯磺酚 S 钠钙盐

Database IDs

• CAS Number: 2103-73-3; 108321-09-1
• MDL Number: MFCD00151404
• PubChem SID: 24899670; 162097638; 24888543
• PubChem CID: 16218621

CALCULATED PROPERTIES

• Acid pKa: -3.7312708
• H Acceptors: 20
• H Donor: 4
• LogD (pH = 5.5): -3.7139351
• LogD (pH = 7.4): -3.737642
• Log P: 5.791965
• Molar Refractivity: 166.6826 cm^3
• Polarizability: 65.322 Å^3
• Polar Surface Area: 359.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Quality: for spectrophotometric det. of Nb
• Empirical Formula (Hill Notation): C22H14Cl2N4O16S4

DETAILS

MP Biomedicals - 05225610

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 86145

Other Notes
Colorimetric reagent for niobium1,2