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Molecule
1-Naphthol-3,6-Disulfonic Acid
CAS: 578-85-8 · C10H8O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 578-85-8
- Molecular Formula
- C10H8O7S2
- Molecular Mass
- 304.30 g/mol
Identifiers
CAS Registry Number
578-85-8
SMILES
O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI Key
TZBROGJRQUABOK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)
Names and Synonyms
- 1-Naphthol-3,6-Disulfonic Acid Systematic Name
- 2,7-Naphthalenedisulfonic acid, 4-hydroxy- Synonym
- 4-Hydroxy-2,7-naphthalenedisulfonic acid Synonym
- 1-Naphthol-3,6-disulfonic acid Synonym
- 1-Hydroxy-3,6-naphthalenedisulfonic acid Synonym
- Violet acid Synonym
- 3,6-Disulfo-1-naphthol Synonym
- NSC 8627 Synonym
- BGO 136 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.30 g/mol | CAS Common Chemistry |
| 304.301 g/mol | RDKit | |
| 304.287 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=TZBROGJRQUABOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthol-3,6-disulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 1.0388000000000002 | RDKit |
| 1.0388 | RDKit | |
| 1.04 | chempirical lib | |
| Molar Refractivity | 65.24200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 303.971144596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 304.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O7S2.
