Back to Search
1,3,5-Naphthalenetrisulfonic Acid
CAS: 6654-64-4 | C10H8O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6654-64-4
Molecular Formula:
C10H8O9S3
Molecular Mass:
368.37 g/mol
Names and Synonyms:
1,3,5-Naphthalenetrisulfonic Acid
1,3,5-Naphthalenetrisulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChI:
InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
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 | 368.37 g/mol | CAS Common Chemistry |
| 368.3660000000001 g/mol | RDKit | |
| 367.93304483599997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C2C(C=CC=C2S(=O)(=O)O)=C(C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=INMHJULHWVWVFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Naphthalenetrisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 163.10999999999999 Ų | RDKit |
| LogP | 0.5799000000000006 | RDKit |
| Molar Refractivity | 73.39180000000003 | RDKit |
