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Molecule
Tetrasodium Meso-Tetra(4-Sulfonatophenyl)Porphine
CAS: 39050-26-5 · C44H30N4Na4O12S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39050-26-5
- Molecular Formula
- C44H30N4Na4O12S4
- Molecular Mass
- 1026.97 g/mol
Identifiers
CAS Registry Number
39050-26-5
SMILES
O=S(=O)(O)c1ccc(-c2c3ccc([nH]3)c(-c3ccc(S(=O)(=O)O)cc3)c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc2C=C4)C=C3)cc1.[Na].[Na].[Na].[Na]
InChI Key
IXCIBOUZELNCDJ-JMTKZKQUSA-N
InChI
InChI=1S/C44H30N4O12S4.4Na/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/b41-33-,41-34?,42-35-,42-37?,43-36-,43-38?,44-39-,44-40?;;;;
Names and Synonyms
- Tetrasodium Meso-Tetra(4-Sulfonatophenyl)Porphine Synonym
- Benzenesulfonic acid, 4,4′,4′′,4′′′-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, sodium salt (1:4) Synonym
- Benzenesulfonic acid, 4,4′,4′′,4′′′-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, tetrasodium salt Synonym
- meso-Tetrakis(p-sulfophenyl)porphine tetrasodium salt Synonym
- Tetrasodium 5,10,15,20-tetra(4-sulfonatophenyl)porphine Synonym
- Tetrasodium 5,10,15,20-tetra(4-sulfonatophenyl)porphin Synonym
- Tetrasodium meso-tetra(sulfophenyl)porphyrinate Synonym
- 5,10,15,20-Tetrakis(4-sulfophenyl)-21H,23H-porphine Synonym
- meso-Tetrakis(4-sulfophenyl)porphyrin tetrasodium salt Synonym
- Tetrasodium meso-tetra(4-sulfonatophenyl)porphine Synonym
- 5,10,15,20-Tetraphenyl-21H,23H-porphine-p,p′,p′′,p′′′-tetrasulfonic acid tetrasodium salt Synonym
- meso-Tetra(4-sulfonatophenyl)porphyrin sodium salt Synonym
- 5,10,15,20-Tetrakis(sodium 4-sulfonatophenyl)-21H,23H-porphyrin Synonym
- Tetrasodium 5,10,15,20-tetrakis(4-sulfophenyl)porphyrin Synonym
- Tetrasodium 5,10,15,20-Tetrakis(4-sulfonatophenyl)porphyrin Synonym
- TSPP tetrasodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1026.97 g/mol | CAS Common Chemistry |
| 1026.968 g/mol | RDKit | |
| 1030.972 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC(=CC1)C=2C3=NC(C=C3)=C(C4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(N5)C(=C6N=C(C=C6)C(C7=CC=C(C=C7)S(=O)(=O)O)=C8C=CC2N8)C=9C=CC(=CC9)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C44H30N4O12S4.4Na/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/b41-33-,41-34?,42-35-,42-37?,43-36-,43-38?,44-39-,44-40?;;;; | CAS Common Chemistry |
| InChI Key | InChIKey=IXCIBOUZELNCDJ-JMTKZKQUSA-N | CAS Common Chemistry |
| Name | Tetrasodium meso-tetra(4-sulfonatophenyl)porphine | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 274.8399999999999 Ų | RDKit |
| 274.84 Ų | RDKit | |
| LogP | 6.787200000000008 | RDKit |
| 6.7872 | RDKit | |
| Molar Refractivity | 262.87579999999986 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 1026.0333835200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 1026.97 g/mol. Edit any field — others recompute live.
