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Molecule
2-Amino-4-(Methylsulfonyl)Phenol
CAS: 98-30-6 · C7H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-30-6
- Molecular Formula
- C7H9NO3S
- Molecular Mass
- 187.22 g/mol
Identifiers
CAS Registry Number
98-30-6
SMILES
CS(=O)(=O)c1ccc(O)c(N)c1
InChI Key
SFLMBHYNCSYPOO-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
Names and Synonyms
- 2-Amino-4-(Methylsulfonyl)Phenol Systematic Name
- Phenol, 2-amino-4-(methylsulfonyl)- Synonym
- 2-Amino-4-(methylsulfonyl)phenol Synonym
- 4-Methylsulfonyl-2-aminophenol Synonym
- 2-Hydroxy-5-methylsulfonylaniline Synonym
- 3-Amino-4-hydroxyphenyl methyl sulfone Synonym
- 2-Amino-4-(methanesulfonyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.22 g/mol | CAS Common Chemistry |
| 187.213 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(O)C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SFLMBHYNCSYPOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | 2-Amino-4-(methylsulfonyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 0.3779000000000002 | RDKit |
| 0.3779 | RDKit | |
| Molar Refractivity | 45.62900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.030314148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 187.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO3S.
