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1-Naphthalenesulfonicacid, 2-amino-6-[[2-(sulfooxy)ethyl]sulfonyl]- (81417-89-2)

Identification
Name:1-Naphthalenesulfonicacid, 2-amino-6-[[2-(sulfooxy)ethyl]sulfonyl]-
Synonyms:2-Amino-1-sulfo-6-naphthyl2-sulfatoethyl sulfone;2-Amino-6-(2-sulfatoethylsulfonyl)-1-naphthalenesulfonicacid;2-Amino-6-(sulfatoethylsulfonyl)-1-naphthalene sulfonic acid;2-Amino-6-(b-sulfatoethylsulfonyl)-1-naphthalenesulfonic acid;2-Aminonaphthalene-1-sulfonic acid-6-b-sulfatoethylsulfone;6-(2-Sulfatoethylsulfonyl)-1-sulfo-2-aminonaphthalene;6-(b-Sulfatoethylsulfonyl)-1-sulfo-2-naphthylamine;6-(b-Sulfatoethylsulfonyl)-2-amino-1-naphthalenesulfonicacid;6-Amino-5-sulfo-2-naphthyl b-sulfatoethylsulfone;
CAS:81417-89-2
Molecular Formula: C12H13NO9S3
Molecular Weight: 411.43
InChI: InChI=1/C12H13NO9S3/c13-11-4-1-8-7-9(2-3-10(8)12(11)24(16,17)18)23(14,15)6-5-22-25(19,20)21/h1-4,7H,5-6,13H2,(H,16,17,18)(H,19,20,21)
Molecular Structure: (C12H13NO9S3) 2-Amino-1-sulfo-6-naphthyl2-sulfatoethyl sulfone;2-Amino-6-(2-sulfatoethylsulfonyl)-1-naphthalenesul...
Properties
Density:1.775 g/cm3
Refractive index:1.688
Specification:

The cas register number of 2-Amino-6-(2-(sulfooxy)ethylsulfonyl)naphthalene-1-sulfonic acid is 81417-89-2. It also can be called as 1-naphthalenesulfonic acid, 2-amino-6-[[2-(sulfooxy)ethyl]sulfonyl]- and the Systematic name about this chemical is 2-amino-6-{[2-(sulfooxy)ethyl]sulfonyl}naphthalene-1-sulfonic acid.

Physical properties about 2-Amino-6-(2-(sulfooxy)ethylsulfonyl)naphthalene-1-sulfonic acid are: (1) # of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 203.27Å2; (10)Index of Refraction: 1.688; (11)Molar Refractivity: 88.45 cm3; (12)Molar Volume: 231.7 cm3; (13)Surface Tension: 87.1 dyne/cm; (14)Density: 1.775 g/cm3.

People can use the following data to convert to the molecule structure.
1.SMILES: OS(=O)(=O)OCCS(=O)(=O)c1cc2ccc(N)c(c2cc1)S(O)(=O)=O
2.InChI: InChI=1/C12H13NO9S3/c13-11-4-1-8-7-9(2-3-10(8)12(11)24(16,17)18)23(14,15)6-5-22-25(19,20)21/h1-4,7H,5-6,13H2,(H,16,17,18)(H,19,20,21) 
3.InChIKey: FSRFGSIFTOWRLP-UHFFFAOYAF
4.Std. InChI: InChI=1S/C12H13NO9S3/c13-11-4-1-8-7-9(2-3-10(8)12(11)24(16,17)18)23(14,15)6-5-22-25(19,20)21/h1-4,7H,5-6,13H2,(H,16,17,18)(H,19,20,21)

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