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Molecule
7-Amino-1,3,5-Naphthalenetrisulfonic Acid
CAS: 27310-25-4 · C10H9NO9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27310-25-4
- Molecular Formula
- C10H9NO9S3
- Molecular Mass
- 383.38 g/mol
Identifiers
CAS Registry Number
27310-25-4
SMILES
Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChI Key
HKTWHHAJDJCUPC-UHFFFAOYSA-N
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)
Names and Synonyms
- 7-Amino-1,3,5-Naphthalenetrisulfonic Acid Systematic Name
- 1,3,5-Naphthalenetrisulfonic acid, 7-amino- Synonym
- 7-Amino-1,3,5-naphthalenetrisulfonic acid Synonym
- 2-Naphthylamine-4,6,8-trisulfonic acid Synonym
- 2-Amino-4,6,8-naphthalenetrisulfonic acid Synonym
- 7-Aminonaphthalene-1,3,5-trisulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.38 g/mol | CAS Common Chemistry |
| 383.3810000000001 g/mol | RDKit | |
| 383.381 g/mol | RDKit | |
| 383.36 g/mol | chempirical lib | |
| 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 Ų | RDKit |
| 189.13 Ų | RDKit | |
| LogP | 0.16210000000000024 | RDKit |
| 0.1621 | RDKit | |
| Molar Refractivity | 77.80420000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 382.94394386799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 383.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO9S3.
