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Ants
CAS: 5398-34-5 | C10H9NNa2O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5398-34-5
Molecular Formula:
C10H9NNa2O9S3
Molecular Mass:
429.36 g/mol
Names and Synonyms:
Ants
1,3,6-Naphthalenetrisulfonic acid, 8-amino-, sodium salt (1:2)
1,3,6-Naphthalenetrisulfonic acid, 8-amino-, disodium salt
8-Amino-1,3,6-naphthalenetrisulfonic acid disodium salt
Disodium 8-amino-1,3,6-naphthalenetrisulfonate
Disodium 1-aminonaphthalene-3,6,8-trisulfonate
ANTS
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[Na].[Na]
InChI:
InChI=1S/C10H9NO9S3.2Na/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20;;/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 | 429.36 g/mol | CAS Common Chemistry |
| 429.3610000000001 g/mol | RDKit | |
| 428.923482428 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(N)C=2C(C1)=CC(=CC2S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO9S3.2Na/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)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=CLVNIGIUQSLKER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | ANTS | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | -0.5994999999999999 | RDKit |
| Molar Refractivity | 89.31220000000005 | RDKit |
