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Molecule
2-Methoxy-5-(Methylsulfonyl)Benzoic Acid
CAS: 50390-76-6 · C9H10O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50390-76-6
- Molecular Formula
- C9H10O5S
- Molecular Mass
- 230.24 g/mol
Identifiers
CAS Registry Number
50390-76-6
SMILES
COc1ccc(S(C)(=O)=O)cc1C(=O)O
InChI Key
BXWLVQXAFBWKSR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
Names and Synonyms
- 2-Methoxy-5-(Methylsulfonyl)Benzoic Acid Synonym
- Benzoic acid, 2-methoxy-5-(methylsulfonyl)- Synonym
- 2-Methoxy-5-(methylsulfonyl)benzoic acid Synonym
- 6-Methoxy-3-methylsulfonylbenzoic acid Synonym
- 5-Methylsulfonyl-2-methoxybenzoic acid Synonym
- 2-Methoxy-5-methylsulphonylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.24 g/mol | CAS Common Chemistry |
| 230.24099999999999 g/mol | RDKit | |
| 230.241 g/mol | RDKit | |
| 230.234 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1OC)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BXWLVQXAFBWKSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | 2-Methoxy-5-(methylsulfonyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 0.7968999999999999 | RDKit |
| 0.7969 | RDKit | |
| Molar Refractivity | 53.06310000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 230.02489442 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.
External Resources
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MW = 230.24 g/mol. Edit any field — others recompute live.
