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Ferron
CAS: 547-91-1 | C9H6INO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
547-91-1
Molecular Formula:
C9H6INO4S
Molecular Mass:
351.12 g/mol
Names and Synonyms:
Ferron
Meditrene
Quiniophen
Yellon
5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-
8-Hydroxy-7-iodo-5-quinolinesulfonic acid
Ferron
Loretin
7-Iodo-8-hydroxylquinoline-5-sulfonic acid
Ferron (analytical reagent)
7-Iodo-5-sulfonic acid-8-hydroxyquinoline
7-Iodo-8-hydroxyquinoline-5-sulfonic acid
8-Hydroxy-7-iodoquinoline-5-sulfonic acid
7-Iodo-8-quinolinol-5-sulfonic acid
5-Sulfo-7-iodo-8-hydroxyquinoline
7-Iodooxine-5-sulfonic acid
5-Sulfo-7-iodo-8-quinolinol
NSC 3784
Identifiers:
SMILES:
O=S(=O)(O)c1cc(I)c(O)c2ncccc12
InChI:
InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)
Key Properties
Melting Point
260 °C (decomp)
CAS Common Chemistry
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 | 351.12 g/mol | CAS Common Chemistry |
| 351.12100000000004 g/mol | RDKit | |
| 350.906226672 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(I)C(O)=C2N=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBJWWKFMHOAPNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | Ferron | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.49000000000001 Ų | RDKit |
| LogP | 1.7917 | RDKit |
| Molar Refractivity | 65.9394 | RDKit |
