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Molecule
3-(Aminosulfonyl)-4-Chlorobenzoyl Chloride
CAS: 70049-77-3 · C7H5Cl2NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70049-77-3
- Molecular Formula
- C7H5Cl2NO3S
- Molecular Mass
- 254.09 g/mol
Identifiers
CAS Registry Number
70049-77-3
SMILES
NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl
InChI Key
SCYSJFKWFQZRJW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO3S/c8-5-2-1-4(7(9)11)3-6(5)14(10,12)13/h1-3H,(H2,10,12,13)
Names and Synonyms
- 3-(Aminosulfonyl)-4-Chlorobenzoyl Chloride Systematic Name
- Benzoyl chloride, 3-(aminosulfonyl)-4-chloro- Synonym
- Benzoyl chloride, 4-chloro-3-sulfamoyl- Synonym
- 3-(Aminosulfonyl)-4-chlorobenzoyl chloride Synonym
- 4-Chloro-3-sulfamoylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.09 g/mol | CAS Common Chemistry |
| 254.094 g/mol | RDKit | |
| 254.081 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(Cl)C(=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO3S/c8-5-2-1-4(7(9)11)3-6(5)14(10,12)13/h1-3H,(H2,10,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SCYSJFKWFQZRJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | 3-(Aminosulfonyl)-4-chlorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.23 Ų | RDKit |
| LogP | 1.3664000000000005 | RDKit |
| 1.3664 | RDKit | |
| Molar Refractivity | 53.00870000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.93671938 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 254.09 g/mol. Edit any field — others recompute live.
