5-{[(4-Chlorophenyl)methyl]sulfanyl}-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

HCID 319857

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Basic information

CAS: 69241-90-3
Standard SMILES: COC1=C(OC)C(=O)C(SCc2ccc(Cl)cc2)=CC1=O
InChIKey: VWWVVFQAQCQLPL-UHFFFAOYSA-N
Molecular formula: C15H13ClO4S
Average molar mass: 324.8 g/mol
Monoisotopic mass: 324.0223078

Names & identifiers

Preferred name: 5-{[(4-Chlorophenyl)methyl]sulfanyl}-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
IUPAC: 5-[(4-chlorophenyl)methylsulfanyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione

Names & synonyms

69241-90-3NSC265478DTXSID40313005NSC-2654785-{[(4-Chlorophenyl)methyl]sulfanyl}-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione2,4-dione, 5-[[(4-chlorophenyl)methyl]thio]-2,3-dimethoxy-

Database identifiers

CAS: 69241-90-3
PubChem CID: 319857
DTXSID: DTXSID40313005

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 77.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 490

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