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Molecule
Benzoic Acid, 2-(Chlorosulfonyl)-, Methyl Ester
CAS: 26638-43-7 · C8H7ClO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26638-43-7
- Molecular Formula
- C8H7ClO4S
- Molecular Mass
- 234.66 g/mol
Identifiers
CAS Registry Number
26638-43-7
SMILES
COC(=O)c1ccccc1S(=O)(=O)Cl
InChI Key
HUNUAFNLLYVTQD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3
Names and Synonyms
- Benzoic Acid, 2-(Chlorosulfonyl)-, Methyl Ester Synonym
- Benzoic acid, 2-(chlorosulfonyl)-, methyl ester Synonym
- Benzoic acid, o-(chlorosulfonyl)-, methyl ester Synonym
- o-(Methoxycarbonyl)benzenesulfonyl chloride Synonym
- o-(Carbomethoxy)benzenesulfonyl chloride Synonym
- Methyl o-(chlorosulfonyl)benzoate Synonym
- 2-(Methoxycarbonyl)benzenesulfonyl chloride Synonym
- Methyl 2-(chlorosulfonyl)benzoate Synonym
- 2-(Carbomethoxy)benzenesulfonyl chloride Synonym
- 2-Chlorosulfonylbenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.66 g/mol | CAS Common Chemistry |
| 234.65999999999997 g/mol | RDKit | |
| 234.65 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUNUAFNLLYVTQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-(chlorosulfonyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 1.4007 | RDKit |
| Molar Refractivity | 50.820300000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 233.975357384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 234.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO4S.
