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Molecule
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
Identifiers
CAS Registry Number
5398-34-5
SMILES
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[Na].[Na]
InChI Key
CLVNIGIUQSLKER-UHFFFAOYSA-N
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);;
Names and Synonyms
- Ants Synonym
- 1,3,6-Naphthalenetrisulfonic acid, 8-amino-, sodium salt (1:2) Synonym
- 1,3,6-Naphthalenetrisulfonic acid, 8-amino-, disodium salt Synonym
- 8-Amino-1,3,6-naphthalenetrisulfonic acid disodium salt Synonym
- Disodium 8-amino-1,3,6-naphthalenetrisulfonate Synonym
- Disodium 1-aminonaphthalene-3,6,8-trisulfonate Synonym
- ANTS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.36 g/mol | CAS Common Chemistry |
| 429.3610000000001 g/mol | RDKit | |
| 429.361 g/mol | RDKit | |
| 431.356 g/mol | chempirical lib | |
| 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 |
| 189.13 Ų | RDKit | |
| LogP | -0.5994999999999999 | RDKit |
| -0.5995 | RDKit | |
| Molar Refractivity | 89.31220000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 428.923482428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 429.36 g/mol. Edit any field — others recompute live.
