Basic information
- CAS
338776-81-1- Standard SMILES
O=C(ON=C1CCS(=O)(=O)c2sccc21)c1cccc(Cl)c1- InChIKey
VVDANDBNRWALBQ-UHFFFAOYSA-N- Molecular formula
- C14H10ClNO4S2
- Average molar mass
- 355.8 g/mol
Names & identifiers
- Preferred name
- [(7,7-Dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] 3-chlorobenzoate
- IUPAC
- [(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] 3-chlorobenzoate
- English name
- 4-([(3-Chlorobenzoyl)oxy]imino)-3,4-dihydro-1lambda6-thieno[2,3-b]thiopyran-1,1(2H)-dione
- Molecular formula
- C14H10ClNO4S2
- Molecular weight
- 355.82
Names & synonyms
Bionet1_0030694H-Thieno[2,3-b]thiopyran-4-one, 5,6-dihydro-, O-(3-chlorobenzoyl)oxime, 7,7-dioxide4-([(3-Chlorobenzoyl)oxy]imino)-3,4-dihydro-1lambda6-thieno[2,3-b]thiopyran-1,1(2H)-dione[(4E)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-4-ylidene]amino 3-chlorobenzoate
Database identifiers
- CAS
338776-81-1
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 572
Physicochemical properties
- Boiling point
- 581.6 · 581.6±60.0 °C(Predicted)
- Density
- 1.58 · 1.58±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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