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Molecule
Naphthalene-1-Sulfonic Acid
CAS: 85-47-2 · C10H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-47-2
- Molecular Formula
- C10H8O3S
- Molecular Mass
- 208.24 g/mol
Identifiers
CAS Registry Number
85-47-2
SMILES
O=S(=O)(O)c1cccc2ccccc12
InChI Key
PSZYNBSKGUBXEH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)
Names and Synonyms
- Naphthalene-1-Sulfonic Acid Common Name
- 1-Naphthalenesulfonic acid Synonym
- α-Naphthalenesulfonic acid Synonym
- HT 907 Synonym
- 1-Sulfonaphthalene Synonym
- 1-Naphthylsulfonic acid 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-1-sulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PSZYNBSKGUBXEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonic acid | CAS Common Chemistry |
| Naphthalene-1-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 | 53.76260000000003 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
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MW = 208.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3S.
