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Molecule
Arsenazo Iii
CAS: 1668-00-4 · C22H18As2N4O14S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1668-00-4
- Molecular Formula
- C22H18As2N4O14S2
- Molecular Mass
- 776.38 g/mol
Identifiers
CAS Registry Number
1668-00-4
SMILES
O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O
InChI Key
UQHVTNUJRKELCE-UHFFFAOYSA-N
InChI
InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)
Names and Synonyms
- Arsenazo Iii Common Name
- 2,7-Naphthalenedisulfonic acid, 3,6-bis[2-(2-arsonophenyl)diazenyl]-4,5-dihydroxy- Synonym
- 2,7-Naphthalenedisulfonic acid, 3,6-bis[(o-arsonophenyl)azo]-4,5-dihydroxy- Synonym
- 2,7-Naphthalenedisulfonic acid, 3,6-bis[(2-arsonophenyl)azo]-4,5-dihydroxy- Synonym
- Benzenearsonic acid, 2,2′-(1,8-dihydroxy-3,6-disulfo-2,7-naphthylenebisazo)di- Synonym
- 3,6-Bis[2-(2-arsonophenyl)diazenyl]-4,5-dihydroxy-2,7-naphthalenedisulfonic acid Synonym
- Arsenazo III Synonym
- 2,7-Bis(2-arsonophenylazo)-1,8-dihydroxy-3,6-naphthalenedisulfonic acid Synonym
- 2,7-Bis(2,2′-arsonophenylazo)-1,8-dihydroxynaphthalene-3,6-disulfonic acid Synonym
- NSC 91528 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 776.38 g/mol | CAS Common Chemistry |
| 776.3780000000002 g/mol | RDKit | |
| 776.378 g/mol | RDKit | |
| 776.364 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=2C=C(C(N=NC=3C=CC=CC3[As](=O)(O)O)=C(O)C2C(O)=C1N=NC=4C=CC=CC4[As](=O)(O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42) | CAS Common Chemistry |
| InChI Key | InChIKey=UQHVTNUJRKELCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Arsenazo III | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 313.7 Ų | RDKit |
| LogP | 0.6971999999999996 | RDKit |
| 0.6972 | RDKit | |
| Molar Refractivity | 149.16699999999994 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 775.869286256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 776.38 g/mol. Edit any field — others recompute live.
