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Molecule
2-Aminoanisole-4-Sulfonic Acid
CAS: 98-42-0 · C7H9NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-42-0
- Molecular Formula
- C7H9NO4S
- Molecular Mass
- 203.22 g/mol
Identifiers
CAS Registry Number
98-42-0
SMILES
COc1ccc(S(=O)(=O)O)cc1N
InChI Key
FLIOATBXVNLPLK-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO4S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
Names and Synonyms
- 2-Aminoanisole-4-Sulfonic Acid Systematic Name
- Benzenesulfonic acid, 3-amino-4-methoxy- Synonym
- Metanilic acid, 4-methoxy- Synonym
- 3-Amino-4-methoxybenzenesulfonic acid Synonym
- o-Anisidine-p-sulfonic acid Synonym
- 2-Methoxy-5-sulfoaniline Synonym
- 2-Methoxyaniline-5-sulfonic acid Synonym
- o-Anisidine-4-sulfonic acid Synonym
- 2-Aminoanisole-4-sulfonic acid Synonym
- NSC 74459 Synonym
- 3-Amino-4-methoxybenzene-1-sulfonic acid Synonym
- 2-Anisidine-4-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.22 g/mol | CAS Common Chemistry |
| 203.219 g/mol | RDKit | |
| 203.212 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO4S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FLIOATBXVNLPLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 2-Aminoanisole-4-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.5241 | RDKit |
| Molar Refractivity | 47.22100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 203.025228768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 203.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO4S.
