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Molecule
1-Chloro-4-(Methylsulfonyl)Benzene
CAS: 98-57-7 · C7H7ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-57-7
- Molecular Formula
- C7H7ClO2S
- Molecular Mass
- 190.65 g/mol
Identifiers
CAS Registry Number
98-57-7
SMILES
CS(=O)(=O)c1ccc(Cl)cc1
InChI Key
LMCOQDVJBWVNNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
Names and Synonyms
- 1-Chloro-4-(Methylsulfonyl)Benzene Systematic Name
- Benzene, 1-chloro-4-(methylsulfonyl)- Synonym
- Sulfone, p-chlorophenyl methyl Synonym
- 1-Chloro-4-(methylsulfonyl)benzene Synonym
- p-Chlorophenyl methyl sulfone Synonym
- 4-Chlorophenyl methyl sulfone Synonym
- Methyl 4-chlorophenyl sulfone Synonym
- Methyl p-chlorophenyl sulfone Synonym
- (4-Chlorophenylsulfonyl)methane Synonym
- 4-(Methylsulfonyl)phenyl chloride Synonym
- NSC 74456 Synonym
- 4-Methylsulfonylbenzene chloride Synonym
- 1-Chloro-4-methanesulfonylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.65 g/mol | CAS Common Chemistry |
| 190.651 g/mol | RDKit | |
| 190.641 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMCOQDVJBWVNNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-(methylsulfonyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.7435 | RDKit |
| Molar Refractivity | 44.56180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 189.985528144 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 = 190.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO2S.
