Back to Search
Molecule
Naphthalene-2-Sulfonic Acid
CAS: 120-18-3 · C10H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-18-3
- Molecular Formula
- C10H8O3S
- Molecular Mass
- 208.24 g/mol
Identifiers
CAS Registry Number
120-18-3
SMILES
O=S(=O)(O)c1ccc2ccccc2c1
InChI Key
KVBGVZZKJNLNJU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
Names and Synonyms
- Naphthalene-2-Sulfonic Acid Common Name
- 2-Naphthalenesulfonic acid Synonym
- β-Naphthalenesulfonic acid Synonym
- β-Naphthylsulfonic acid Synonym
- 2-Naphthylsulfonic acid Synonym
- 2-Sulfonaphthalene Synonym
- Dirinal NSK Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.24 g/mol | CAS Common Chemistry |
| 208.238 g/mol | RDKit | |
| 208.231 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Naphthalene-2-sulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 2-Naphthalenesulfonic acid | CAS Common Chemistry |
| Naphthalene-2-sulfonic acid | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.0865 | RDKit |
| Molar Refractivity | 53.76260000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.019415116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 208.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3S.
