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7-Amino-1,3,6-Naphthalenetrisulfonic Acid
CAS: 118-03-6 | C10H9NO9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-03-6
Molecular Formula:
C10H9NO9S3
Molecular Mass:
383.38 g/mol
Names and Synonyms:
7-Amino-1,3,6-Naphthalenetrisulfonic Acid
1,3,6-Naphthalenetrisulfonic acid, 7-amino-
7-Amino-1,3,6-naphthalenetrisulfonic acid
2-Naphthylamine-3,6,8-trisulfonic acid
2-Amino-3,6,8-naphthalenetrisulfonic acid
NSC 7561
2-Aminonaphthalene-3,6,8-trisulfonic acid
2-Aminonaphthalene-3,6,8-trisulphonic acid
Identifiers:
SMILES:
Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChI:
InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
Spectral Data
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.
All Properties
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=CC2=CC(=C(N)C=C2C(=C1)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=GFPQSWFFPRQEHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Amino-1,3,6-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 Ų | RDKit |
| LogP | 0.16210000000000002 | RDKit |
| Molar Refractivity | 77.80420000000004 | RDKit |
