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Molecule
Chromotropic Acid
CAS: 148-25-4 · C10H8O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 148-25-4
- Molecular Formula
- C10H8O8S2
- Molecular Mass
- 320.30 g/mol
Identifiers
CAS Registry Number
148-25-4
SMILES
O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1
InChI Key
HLVXFWDLRHCZEI-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)
Names and Synonyms
- Chromotropic Acid Synonym
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy- Synonym
- 4,5-Dihydroxy-2,7-naphthalenedisulfonic acid Synonym
- C.I. 16655 Synonym
- Chromatropic acid Synonym
- Chromotropic acid Synonym
- 1,8-Dihydroxynaphthalene-3,6-disulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.30 g/mol | CAS Common Chemistry |
| 320.3 g/mol | RDKit | |
| 320.286 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chromotropic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=C(O)C2=C(O)C=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HLVXFWDLRHCZEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chromotropic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | 0.7444000000000002 | RDKit |
| 0.7444 | RDKit | |
| 0.76 | chempirical lib | |
| Molar Refractivity | 66.90680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 319.96605921599996 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 = 320.30 g/mol. Edit any field — others recompute live.
