Name: 4-AMINO-4'-NITROSTILBENE-2,2'-DISULFONIC ACID DISODIUM SALT
SKU: 6634-82-8

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Basic Information

Molecular Structure:
CAS No.:	6634-82-8
Name:	4-AMINO-4'-NITROSTILBENE-2,2'-DISULFONIC ACID DISODIUM SALT
Article Data:	1

Formula:	C₁₄H₁₂N₂NaO₈S₂
Molecular Weight:	444.354
Synonyms:	4'-Nitro-4-aminostilbene-2,2'-disulfonic acid disodium salt;Benzenesulfonicacid, 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]-, disodium salt (9CI);4-Amino-4'-nitrostilbene-2,2'-disulfonic acid disodium salt;Disodium4-amino-4'-nitrostilbene-2,2'-disulfonate;
EINECS:	229-631-1
PSA:	203.00000
LogP:	4.42160

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Specification

The CAS registry number of Benzenesulfonic acid,5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]-,sodium salt (1:2) is 6634-82-8. The IUPAC name is 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid; sodium. Its EINECS registry number is 229-631-1. In addition, the molecular formula is C₁₄H₁₂N₂NaO₈S₂ and the molecular weight is 423.37. It is a kind of purple solid and belongs to the classes of Stilbenes and Aromatics.

Physical properties about Benzenesulfonic acid,5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]-,sodium salt (1:2) are: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.4; (4)ACD/LogD (pH 7.4): -4.42; (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: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 174.56 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].O=S([O-])(=O)c1c(ccc(N)c1)\C=C\c2ccc([N+]([O-])=O)cc2S([O-])(=O)=O
(2)InChI: InChI=1/C14H12N2O8S2.2Na/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24;;/h1-8H,15H2,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b2-1+;;;
(3)InChIKey: RXYPPHDUSQFWID-HYKNURKJBQ