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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
Names and Synonyms:
Chromotropic Acid
2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-
4,5-Dihydroxy-2,7-naphthalenedisulfonic acid
C.I. 16655
Chromatropic acid
Chromotropic acid
1,8-Dihydroxynaphthalene-3,6-disulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.30 g/mol | CAS Common Chemistry |
| 320.3 g/mol | RDKit | |
| 319.96605921599996 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 66.90680000000003 | RDKit |
