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Molecule
Armstrong'S Acid
CAS: 81-04-9 · C10H8O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-04-9
- Molecular Formula
- C10H8O6S2
- Molecular Mass
- 288.30 g/mol
Identifiers
CAS Registry Number
81-04-9
SMILES
O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChI Key
XTEGVFVZDVNBPF-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
Names and Synonyms
- Armstrong'S Acid Synonym
- 1,5-Naphthalenedisulfonic acid Synonym
- Armstrong's acid Synonym
- Napadisylic acid Synonym
- NSC 9588 Synonym
- Naphthalene-1,5-disulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.30 g/mol | CAS Common Chemistry |
| 288.302 g/mol | RDKit | |
| 288.288 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Armstrong%27s_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=C2C1C=CC=C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=XTEGVFVZDVNBPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242.5 °C (decomp) | CAS Common Chemistry |
| Name | 1,5-Naphthalenedisulfonic acid | CAS Common Chemistry |
| Armstrong's acid | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 1.3332000000000002 | RDKit |
| 1.3332 | RDKit | |
| 1.33 | chempirical lib | |
| Molar Refractivity | 63.57720000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 287.976229976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 288.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O6S2.
