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Molecule
Pyranine
CAS: 6358-69-6 · C16H10Na3O10S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6358-69-6
- Molecular Formula
- C16H10Na3O10S3
- Molecular Mass
- 527.42 g/mol
Identifiers
CAS Registry Number
6358-69-6
SMILES
O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na].[Na].[Na]
InChI Key
JSJHCJAVSDQFLO-UHFFFAOYSA-N
InChI
InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;
Names and Synonyms
- Pyranine Common Name
- 1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, sodium salt (1:3) Synonym
- 1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt Synonym
- 11389 Green Synonym
- C.I. 59040 Synonym
- D&C Green 8 Synonym
- D&C Green No. 8 Synonym
- Pyranine Synonym
- C.I. Solvent Green 7 Synonym
- D and C Green No. 8 Synonym
- Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate Synonym
- Solvent Green 7 Synonym
- Green No. 204 Synonym
- Pyranine Concentrated Synonym
- 8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt Synonym
- Pyrene 1 Synonym
- Japan Green 204 Synonym
- Japan Green No. 204 Synonym
- Trisodium 8-hydroxypyrene-1,3,6-trisulfonate Synonym
- Green 204 Synonym
- Pyranine 120 Synonym
- HPTS Synonym
- Pyranine conk Synonym
- Yellow Pyracide G Synonym
- Keyacid Pyranine 10G Synonym
- Pyranine 10G Synonym
- Sanolin Pyranine Green Synonym
- Fluka 56360 Synonym
- Puricolor Green SGR 7 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.42 g/mol | CAS Common Chemistry |
| 527.4170000000001 g/mol | RDKit | |
| 527.417 g/mol | RDKit | |
| 530.42 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyranine | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(O)C2=CC=C3C(=CC(=C4C=CC1C2=C34)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;; | CAS Common Chemistry |
| InChI Key | InChIKey=JSJHCJAVSDQFLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Solvent Green 7 | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 183.33999999999997 Ų | RDKit |
| 183.34 Ų | RDKit | |
| LogP | 0.8873000000000001 | RDKit |
| 0.8873 | RDKit | |
| Molar Refractivity | 118.51660000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 526.9129173599999 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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20
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 = 527.42 g/mol. Edit any field — others recompute live.
