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Molecule
Iodophenol Blue
CAS: 4430-24-4 · C19H10I4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4430-24-4
- Molecular Formula
- C19H10I4O5S
- Molecular Mass
- 857.97 g/mol
Identifiers
CAS Registry Number
4430-24-4
SMILES
O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
InChI Key
RXNYILISXGUYFG-UHFFFAOYSA-N
InChI
InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
Names and Synonyms
- Iodophenol Blue Common Name
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-diiodo- Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-diiodo-, S,S-dioxide Synonym
- Iodophenol blue Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-diiodophenol] Synonym
- NSC 36792 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 857.97 g/mol | CAS Common Chemistry |
| 857.9670000000001 g/mol | RDKit | |
| 857.967 g/mol | RDKit | |
| 857.96 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)OC(C2=CC(I)=C(O)C(I)=C2)(C3=CC(I)=C(O)C(I)=C3)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H | CAS Common Chemistry |
| InChI Key | InChIKey=RXNYILISXGUYFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iodophenol blue | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 5.527000000000004 | RDKit |
| 5.527 | RDKit | |
| Molar Refractivity | 141.67639999999986 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 857.64278642 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 857.97 g/mol. Edit any field — others recompute live.
