disodium 2-[4-(2-{2-hydroxy-1-[(2-methoxyphenyl)carbamoyl]prop-1-en-1-yl}diazen-1-yl)-3-sulfonatophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

• ChemBase ID: 158706
• Molecular Formular: C25H20N4Na2O9S3
• Molecular Mass: 662.62224
• Monoisotopic Mass: 662.0187798
• SMILES: Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c1ccc(c(c1)S(=O)(=O)[O-])/N=N/C(=C(\C)/O)/C(=O)Nc1ccccc1OC.[Na+].[Na+]
• Canonical SMILES: COc1ccccc1NC(=O)/C(=C(\O)/C)/N=N/c1ccc(cc1S(=O)(=O)[O-])c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C25H22N4O9S3.2Na/c1-13-8-10-18-22(23(13)41(35,36)37)39-25(27-18)15-9-11-17(20(12-15)40(32,33)34)28-29-21(14(2)30)24(31)26-16-6-4-5-7-19(16)38-3;;/h4-12,30H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
• InChIKey: VHKQQPDOJAIOKS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[4-(2-{2-hydroxy-1-[(2-methoxyphenyl)carbamoyl]prop-1-en-1-yl}diazen-1-yl)-3-sulfonatophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• IUPAC Traditional name: disodium 2-[4-(2-{2-hydroxy-1-[(2-methoxyphenyl)carbamoyl]prop-1-en-1-yl}diazen-1-yl)-3-sulfonatophenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• Synonyms: Direct yellow 27

Database IDs

• CAS Number: 10190-68-8
• EC Number: 233-461-3
• MDL Number: MFCD00005778
• PubChem SID: 24852026; 162252842
• PubChem CID: 9566051
• Color Index Number: 13950

CALCULATED PROPERTIES

• Acid pKa: -3.767395
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -0.9370185
• LogD (pH = 7.4): -2.5034409
• Log P: -0.58822334
• Molar Refractivity: 162.3351 cm^3
• Polarizability: 59.507782 Å^3
• Polar Surface Area: 210.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 393 nm

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C25H20N4Na2O9S3

DETAILS

Sigma Aldrich - 201871

Packaging
10 g in glass bottle