1,3-Benzenedisulfonicacid, 4-formyl-, sodium salt (1:2) supplier

Name
4-Formyl-1,3-benzenedisulfonicacidsodiumsalt
EINECS 251-551-0
CAS No. 119557-95-8
Article Data2
CAS DataBase
Density
Solubility
Melting Point
Formula C₇H₄Na₂O₇S₂
Boiling Point
Molecular Weight 310.216
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Formyl-1,3-benzenedisulfonicacidsodiumsalt
PSA 148.23000
LogP 1.46890

1,3-Benzenedisulfonicacid, 4-formyl-, sodium salt (1:2) Specification

The 1,3-Benzenedisulfonicacid, 4-formyl-, sodium salt (1:2), with its CAS registry number 119557-95-8, has the systematic name of disodium 4-formylbenzene-1,3-disulfonate. With its molecular foumula of C₇H₄Na₂O₇S₂, it could also be called as 4-Formyl-1,3-benzenedisulfonic acid, disodium salt.

The characteristics of 1,3-Benzenedisulfonicacid, 4-formyl-, sodium salt (1:2) are as follows: (1)ACD/LogP: -0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.89; (4)ACD/LogD (pH 7.4): -4.89; (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: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 142.57 Å².

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:[Na+].[Na+].O=S([O-])(=O)c1cc(ccc1C=O)S([O-])(=O)=O
(2)InChI:InChI=1/C7H6O7S2.2Na/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;;/h1-4H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
(3)InChIKey:UUKHCUPMVISNFW-NUQVWONBAM
(4)Std. InChI:InChI=1S/C7H6O7S2.2Na/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;;/h1-4H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
(5)Std. InChIKey:UUKHCUPMVISNFW-UHFFFAOYSA-L

Product Name

4-Formyl-1,3-benzenedisulfonicacidsodiumsalt

1,3-Benzenedisulfonicacid, 4-formyl-, sodium salt (1:2) Specification

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