Chromotropic Acid Disodium Salt Dihydrate

CAS: 5808-22-0 | C10H12Na2O10S2

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CAS Registry Number: 5808-22-0

Molecular Formula: C10H12Na2O10S2

Molecular Mass: 402.31 g/mol

Chromotropic Acid Disodium Salt Dihydrate

2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-, sodium salt, hydrate (1:2:2)

2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-, disodium salt, dihydrate

Chromotropic acid disodium salt dihydrate

O.O.O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1.[Na].[Na]

InChI=1S/C10H8O8S2.2Na.2H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;;2*1H2

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	402.31 g/mol	CAS Common Chemistry
	402.3100000000001 g/mol	RDKit
	401.966727144 g/mol	RDKit
Canonical SMILES	[Na].O=S(=O)(O)C=1C=C(O)C2=C(O)C=C(C=C2C1)S(=O)(=O)O.O	CAS Common Chemistry
InChI	InChI=1S/C10H8O8S2.2Na.2H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;;2*1H2	CAS Common Chemistry
InChI Key	InChIKey=BAXLVCPBGWZLAU-UHFFFAOYSA-N	CAS Common Chemistry
Name	Chromotropic acid disodium salt dihydrate	CAS Common Chemistry
Heavy Atom Count	24	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	212.19999999999996 Å²	RDKit
LogP	-1.6666000000000003	RDKit
Molar Refractivity	85.64240000000001	RDKit