1,3-Naphthalenedisulfonic Acid, 4-Amino-5-Hydroxy-, Sodium Salt (1:1)

CAS: 52789-62-5 | C10H9NNaO7S2

Loading 3D structure...

CAS Registry Number: 52789-62-5

Molecular Formula: C10H9NNaO7S2

Molecular Mass: 342.31 g/mol

1,3-Naphthalenedisulfonic Acid, 4-Amino-5-Hydroxy-, Sodium Salt (1:1)

1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, sodium salt (1:1)

1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, monosodium salt

8-Amino-1-naphthol-5,7-disulfonic acid monosodium salt

Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.[Na]

InChI=1S/C10H9NO7S2.Na/c11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	342.31 g/mol	CAS Common Chemistry
	342.30600000000004 g/mol	RDKit
	341.971812908 g/mol	RDKit
Canonical SMILES	[Na].O=S(=O)(O)C1=CC(=C2C=CC=C(O)C2=C1N)S(=O)(=O)O	CAS Common Chemistry
InChI	InChI=1S/C10H9NO7S2.Na/c11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);	CAS Common Chemistry
InChI Key	InChIKey=HSHVRMUYOUKKOM-UHFFFAOYSA-N	CAS Common Chemistry
Name	1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, sodium salt (1:1)	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	154.98999999999998 Å²	RDKit
LogP	0.24020000000000014	RDKit
Molar Refractivity	75.40840000000003	RDKit