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Molecule
Xylenol Orange
CAS: 1611-35-4 · C31H32N2O13S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1611-35-4
- Molecular Formula
- C31H32N2O13S
- Molecular Mass
- 672.67 g/mol
Identifiers
CAS Registry Number
1611-35-4
SMILES
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O
InChI Key
ORZHVTYKPFFVMG-UHFFFAOYSA-N
InChI
InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
Names and Synonyms
- Xylenol Orange Synonym
- Glycine, N,N′-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)- Synonym
- Acetic acid, [3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide Synonym
- Glycine, N,N′-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide Synonym
- Acetic acid, [(α-hydroxy-o-sulfobenzylidene)bis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, γ-sultone Synonym
- Phenolsulfonephthalein, 3′,3′′-bis[[bis(carboxymethyl)amino]methyl]-5′,5′′-dimethyl- Synonym
- 3H-2,1-Benzoxathiole, glycine deriv. Synonym
- N,N′-[(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine] Synonym
- Xylenol Orange Synonym
- o-Cresolphthalexon S Synonym
- Cresol Phthalexon S Synonym
- NSC 324982 Synonym
- Cresol Red DA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 672.67 g/mol | CAS Common Chemistry |
| 672.6650000000002 g/mol | RDKit | |
| 672.665 g/mol | RDKit | |
| 672.658 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xylenol_orange | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC=1C=C(C=C(C1O)C)C2(OS(=O)(=O)C=3C=CC=CC32)C=4C=C(C(O)=C(C4)CN(CC(=O)O)CC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41) | CAS Common Chemistry |
| InChI Key | InChIKey=ORZHVTYKPFFVMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Xylenol Orange | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 239.50999999999996 Ų | RDKit |
| 239.51 Ų | RDKit | |
| LogP | 1.6678400000000007 | RDKit |
| 1.6678 | RDKit | |
| Molar Refractivity | 161.37959999999978 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2903 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 672.162510084 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 |
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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 = 672.67 g/mol. Edit any field — others recompute live.
