2-Amino-5-Methoxy-1,4-Benzenedisulfonic Acid

CAS: 27327-48-6 | C7H9NO7S2

2D Structure

Loading 3D structure...

CAS Registry Number: 27327-48-6

Molecular Formula: C7H9NO7S2

Molecular Mass: 283.28 g/mol

2-Amino-5-Methoxy-1,4-Benzenedisulfonic Acid

1,4-Benzenedisulfonic acid, 2-amino-5-methoxy-

p-Benzenedisulfonic acid, 2-amino-5-methoxy-

2-Amino-5-methoxy-1,4-benzenedisulfonic acid

SMILES:

COc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O

InChI=1S/C7H9NO7S2/c1-15-5-3-6(16(9,10)11)4(8)2-7(5)17(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)

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	283.28 g/mol	CAS Common Chemistry
	283.283 g/mol	RDKit
	282.982043628 g/mol	RDKit
	283.269 g/mol	chempirical lib
Canonical SMILES	O=S(=O)(O)C=1C=C(N)C(=CC1OC)S(=O)(=O)O	CAS Common Chemistry
InChI	InChI=1S/C7H9NO7S2/c1-15-5-3-6(16(9,10)11)4(8)2-7(5)17(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)	CAS Common Chemistry
InChI Key	InChIKey=GLABVBIYGGDCNO-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Amino-5-methoxy-1,4-benzenedisulfonic acid	CAS Common Chemistry
Heavy Atom Count	17	RDKit
Hydrogen Bond Acceptors	6	RDKit
	8	chempirical lib
Hydrogen Bond Donors	3	RDKit
	4	chempirical lib
Rotatable Bonds	3	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	143.98999999999998 Å²	RDKit
	143.99 Å²	RDKit
	207.99 Å²	chempirical lib
LogP	-0.2291999999999999	RDKit
	-0.2292	RDKit
	0.48	chempirical lib
Molar Refractivity	57.03560000000001	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1429	RDKit
	0.14	chempirical lib