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Molecule
Methylthymol Blue
CAS: 1945-77-3 · C37H44N2Na4O13S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1945-77-3
- Molecular Formula
- C37H44N2Na4O13S
- Molecular Mass
- 848.79 g/mol
Identifiers
CAS Registry Number
1945-77-3
SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O.[Na].[Na].[Na].[Na]
InChI Key
LGVVZVZPOQJZKT-UHFFFAOYSA-N
InChI
InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;
Names and Synonyms
- Methylthymol Blue Common Name
- Glycine, N,N′-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, sodium salt (1:4) Synonym
- Methylthymol Blue Synonym
- Acetic acid, [3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide, tetrasodium salt Synonym
- Glycine, N,N′-[3H-2,1-benzoxathiol-3-ylidenebis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, S,S-dioxide, tetrasodium salt Synonym
- Glycine, N,N′-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[[6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene]methylene]]bis[N-(carboxymethyl)-, tetrasodium salt Synonym
- 3H-2,1-Benzoxathiole, glycine deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 848.79 g/mol | CAS Common Chemistry |
| 848.787 g/mol | RDKit | |
| 852.812 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CN(CC(=O)O)CC=1C(O)=C(C=C(C1C)C2(OS(=O)(=O)C=3C=CC=CC32)C4=CC(=C(O)C(=C4C)CN(CC(=O)O)CC(=O)O)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=LGVVZVZPOQJZKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methylthymol Blue | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 239.50999999999996 Ų | RDKit |
| 239.51 Ų | RDKit | |
| LogP | 2.391440000000002 | RDKit |
| 2.3914 | RDKit | |
| Molar Refractivity | 212.57359999999954 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4054 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 848.2154875880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 848.79 g/mol. Edit any field — others recompute live.
