2-(chlorosulfonyl)-4-Thiazolecarboxylic acid ethyl ester
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Basic information
- CAS
89379-90-8- Standard SMILES
CCOC(=O)c1csc(S(=O)(=O)Cl)n1- InChIKey
NTXBFBBJVIIKES-UHFFFAOYSA-N- Molecular formula
- C6H6ClNO4S2
- Average molar mass
- 255.7 g/mol
Names & identifiers
- Preferred name
- 2-(chlorosulfonyl)-4-Thiazolecarboxylic acid ethyl ester
- IUPAC
- ethyl 2-chlorosulfonyl-1,3-thiazole-4-carboxylate
- English name
- 2-(chlorosulfonyl)-4-thiazolecarboxylic acid ethyl ester
- Molecular formula
- C6H6ClNO4S2
- Molecular weight
- 255.7
Names & synonyms
89379-90-82-(chlorosulfonyl)-4-Thiazolecarboxylic acid ethyl esterSCHEMBL1437589DA-277594-Thiazolecarboxylic acid, 2-(chlorosulfonyl)-, ethyl ester
Database identifiers
- CAS
89379-90-8
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 72 · 72-75 °C
- Boiling point
- 400.4 · 400.4±37.0 °C(Predicted)
- Density
- 1.566 · 1.566±0.06 g/cm3(Predicted)
- pka
- -5.66 · -5.66±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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