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Pyranine
CAS: 6358-69-6 | C16H10Na3O10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6358-69-6
Molecular Formula:
C16H10Na3O10S3
Molecular Mass:
527.42 g/mol
Names and Synonyms:
Pyranine
1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, sodium salt (1:3)
1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt
11389 Green
C.I. 59040
D&C Green 8
D&C Green No. 8
Pyranine
C.I. Solvent Green 7
D and C Green No. 8
Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate
Solvent Green 7
Green No. 204
Pyranine Concentrated
8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt
Pyrene 1
Japan Green 204
Japan Green No. 204
Trisodium 8-hydroxypyrene-1,3,6-trisulfonate
Green 204
Pyranine 120
HPTS
Pyranine conk
Yellow Pyracide G
Keyacid Pyranine 10G
Pyranine 10G
Sanolin Pyranine Green
Fluka 56360
Puricolor Green SGR 7
Identifiers:
SMILES:
O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[Na].[Na].[Na]
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);;;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.42 g/mol | CAS Common Chemistry |
| 527.4170000000001 g/mol | RDKit | |
| 526.9129173599999 g/mol | RDKit | |
| 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 |
| Pyranine | 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 |
| LogP | 0.8873000000000001 | RDKit |
| Molar Refractivity | 118.51660000000007 | RDKit |
