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Molecule
L Acid
CAS: 117-59-9 · C10H8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117-59-9
- Molecular Formula
- C10H8O4S
- Molecular Mass
- 224.24 g/mol
Identifiers
CAS Registry Number
117-59-9
SMILES
O=S(=O)(O)c1cccc2c(O)cccc12
InChI Key
YLKCHWCYYNKADS-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)
Names and Synonyms
- L Acid Common Name
- 1-Naphthalenesulfonic acid, 5-hydroxy- Synonym
- 5-Hydroxy-1-naphthalenesulfonic acid Synonym
- C.I. 14820 Synonym
- L Acid Synonym
- α-Naphtholsulfonic acid L Synonym
- α-Naphthol-5-sulfonic acid Synonym
- 1-Naphthol-5-sulfonic acid Synonym
- 1-Hydroxy-5-naphthalenesulfonic acid Synonym
- 1-Hydroxynaphthalene-5-sulphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.24 g/mol | CAS Common Chemistry |
| 224.237 g/mol | RDKit | |
| 224.23 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=C2C(O)=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YLKCHWCYYNKADS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | L Acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 1.7921 | RDKit |
| Molar Refractivity | 55.42740000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.014329736 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 |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 224.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4S.
