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Molecule
Tppts
CAS: 63995-70-0 · C18H15Na3O9PS3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63995-70-0
- Molecular Formula
- C18H15Na3O9PS3
- Molecular Mass
- 571.45 g/mol
Identifiers
CAS Registry Number
63995-70-0
SMILES
O=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2cccc(S(=O)(=O)O)c2)c1.[Na].[Na].[Na]
InChI Key
DDFNIWBATAORBX-UHFFFAOYSA-N
InChI
InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;
Names and Synonyms
- Tppts Common Name
- Benzenesulfonic acid, 3,3′,3′′-phosphinidynetris-, sodium salt (1:3) Synonym
- 3,3′,3′′-Phosphinidynetris[benzenesulfonic acid] trisodium salt Synonym
- Trisodium tris(m-sulfophenyl)phosphine Synonym
- Benzenesulfonic acid, 3,3′,3′′-phosphinidynetris-, trisodium salt Synonym
- Tris(m-sulfophenyl)phosphine trisodium salt Synonym
- Tris(3-sulfophenyl)phosphine trisodium salt Synonym
- Triphenylphosphine-m-trisulfonic acid trisodium salt Synonym
- TPPTS Synonym
- Trisodium tris(3-sulfonatophenyl)phosphine Synonym
- Trisodium tris(m-sulfonatophenyl)phosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 571.45 g/mol | CAS Common Chemistry |
| 571.4540000000002 g/mol | RDKit | |
| 571.454 g/mol | RDKit | |
| 574.457 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TPPTS | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=C(C1)P(C2=CC=CC(=C2)S(=O)(=O)O)C3=CC=CC(=C3)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;; | CAS Common Chemistry |
| InChI Key | InChIKey=DDFNIWBATAORBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 3,3′,3′′-phosphinidynetris-, sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 163.10999999999999 Ų | RDKit |
| 163.11 Ų | RDKit | |
| LogP | 0.04250000000000037 | RDKit |
| 0.0425 | RDKit | |
| Molar Refractivity | 131.8538 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 570.9308895299998 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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| 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 = 571.45 g/mol. Edit any field — others recompute live.
