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Molecule
Cresidinesulfonic Acid
CAS: 6471-78-9 · C8H11NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6471-78-9
- Molecular Formula
- C8H11NO4S
- Molecular Mass
- 217.25 g/mol
Identifiers
CAS Registry Number
6471-78-9
SMILES
COc1cc(S(=O)(=O)O)c(C)cc1N
InChI Key
JBAVAJIXZVRJHT-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
Names and Synonyms
- Cresidinesulfonic Acid Synonym
- Benzenesulfonic acid, 4-amino-5-methoxy-2-methyl- Synonym
- o-Toluenesulfonic acid, 4-amino-5-methoxy- Synonym
- 4-Amino-5-methoxy-2-methylbenzenesulfonic acid Synonym
- Cresidine-p-sulfonic acid Synonym
- 2-Methyl-4-amino-5-methoxybenzenesulfonic acid Synonym
- 4-Amino-5-methoxy-o-toluenesulfonic acid Synonym
- 2-Methoxy-5-methyl-4-sulfoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.25 g/mol | CAS Common Chemistry |
| 217.24599999999998 g/mol | RDKit | |
| 217.246 g/mol | RDKit | |
| 217.239 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cresidinesulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC(OC)=C(N)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JBAVAJIXZVRJHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-5-methoxy-2-methylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | 0.8325199999999999 | RDKit |
| 0.8325 | RDKit | |
| Molar Refractivity | 51.95800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 217.040878832 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 217.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO4S.
