7-Amino-1,3,5-Naphthalenetrisulfonic Acid

CAS: 27310-25-4 | C10H9NO9S3

Loading 3D structure...

CAS Registry Number: 27310-25-4

Molecular Formula: C10H9NO9S3

Molecular Mass: 383.38 g/mol

7-Amino-1,3,5-Naphthalenetrisulfonic Acid

1,3,5-Naphthalenetrisulfonic acid, 7-amino-

7-Amino-1,3,5-naphthalenetrisulfonic acid

2-Naphthylamine-4,6,8-trisulfonic acid

2-Amino-4,6,8-naphthalenetrisulfonic acid

7-Aminonaphthalene-1,3,5-trisulfonic acid

Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1

InChI=1S/C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

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	383.38 g/mol	CAS Common Chemistry
	383.3810000000001 g/mol	RDKit
	382.94394386799996 g/mol	RDKit
Canonical SMILES	O=S(=O)(O)C1=CC=2C(=CC(N)=CC2S(=O)(=O)O)C(=C1)S(=O)(=O)O	CAS Common Chemistry
InChI	InChI=1S/C10H9NO9S3/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)	CAS Common Chemistry
InChI Key	InChIKey=HKTWHHAJDJCUPC-UHFFFAOYSA-N	CAS Common Chemistry
Name	7-Amino-1,3,5-naphthalenetrisulfonic acid	CAS Common Chemistry
Heavy Atom Count	23	RDKit
Hydrogen Bond Acceptors	7	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	189.12999999999997 Å²	RDKit
LogP	0.16210000000000024	RDKit
Molar Refractivity	77.80420000000002	RDKit