7-Methoxy-2,3a,4,5-tetrahydrobenzo[e][1]benzothiole 3,3-dioxide

HCID 335960

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Basic information

CAS: 71473-43-3
Standard SMILES: COc1ccc2c(c1)CCC1C2=CCS1(=O)=O
InChIKey: DNMXHYZIDASADE-UHFFFAOYSA-N
Molecular formula: C13H14O3S
Average molar mass: 250.32 g/mol
Monoisotopic mass: 250.06636548

Names & identifiers

Preferred name: 7-Methoxy-2,3a,4,5-tetrahydrobenzo[e][1]benzothiole 3,3-dioxide
IUPAC: 7-methoxy-2,3a,4,5-tetrahydrobenzo[e][1]benzothiole 3,3-dioxide

Names & synonyms

NSC34871671473-43-37-methoxy-2,3a,4,5-tetrahydrobenzo[e][1]benzothiole 3,3-dioxideDTXSID80319627NSC-3487167-methoxy-2,3a,4,5-tetrahydrobenzo[e]benzothiophene 3,3-dioxide7-Methoxy-2,3a,4,5-tetrahydronaphtho[2,1-b]thiophene 3,3-dioxide7-Methoxy-2,3a,4,5-tetrahydro-3H-3lambda~6~-naphtho[2,1-b]thiophene-3,3-dione

Database identifiers

CAS: 71473-43-3
PubChem CID: 335960
DTXSID: DTXSID80319627

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 432

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