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70247-70-0

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Basic Information
CAS No.: 70247-70-0
Name: disodium 4-[4-[[5-[(2-bromo-1-oxoallyl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-2,5-dichlorobenzenesulphonate
Molecular Structure:
Molecular Structure of 70247-70-0 (disodium 4-[4-[[5-[(2-bromo-1-oxoallyl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-2,5-dichlorobenzenesulphonate)
Formula: C19H12BrCl2N5Na2O8S2
Molecular Weight: 699.2468
Synonyms: disodium 4-[4-[5-(2-bromoprop-2-enoylamino)-2-sulfonato-phenyl]diazenyl-3-methyl-5-oxo-4H-pyrazol-1-yl]-2,5-dichloro-benzenesulfonate;12226-61-8;Benzenesulfonic acid, 4-(4-((5-((2-bromo-1-oxo-2-propenyl)amino)-2-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2,5-dichloro-, disodium salt;Benzenesulfonic acid,4-[4-[[5-[(2-bromo-1- oxo-2-propenyl)amino]-2-sulfophenyl]azo]-4,- 5-dihydro-3-methyl-5-oxo-1H-pyrazol-1- yl]-2,5-dichloro-,disodium salt;C.I. Reactive Yellow 39;Disodium 4-(4-((5-((2-bromo-1-oxoallyl)amino)-2-sulphonatophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2,5-dichlorobenzenesulphonate;
EINECS: 274-499-0
Density: 1.313[at 20℃]
Boiling Point: 330℃[at 101 325 Pa]
Solubility: 197g/L at 20℃
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Specification

The Lanasol Yellow 4G is an organic compound with the formula C19H12BrCl2N5Na2O8S2. The IUPAC name of this chemical is disodium 4-[4-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2,5-dichlorobenzenesulfonate. With the CAS registry number 70247-70-0, it is also named as Benzenesulfonic acid, 4-(4-((5-((2-bromo-1-oxo-2-propenyl)amino)-2-sulfophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2,5-dichloro-, disodium salt. The product's category is Organics.

Physical properties about Lanasol Yellow 4G are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.67; (4)ACD/LogD (pH 7.4): -3.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 13; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 203.2 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].Br/C(=C)C(=O)Nc3cc(/N=N/C2\C(=N/N(c1c(Cl)cc(c(Cl)c1)S([O-])(=O)=O)C2=O)C)c(cc3)S([O-])(=O)=O
(2)InChI: InChI=1/C19H14BrCl2N5O8S2.2Na/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35;;/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b25-24+;;
(3)InChIKey: JVURCOFLRNSPQI-CKSNZKMKBS
(4)Std. InChI: InChI=1S/C19H14BrCl2N5O8S2.2Na/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35;;/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b25-24+;;
(5)Std. InChIKey: JVURCOFLRNSPQI-JQCJJEDZSA-L