5-Bicyclo[2.1.1]hexanylmethyl 4-methylbenzenesulfonate

HCID 429153

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Basic information

CAS: 94112-64-8
Standard SMILES: Cc1ccc(S(=O)(=O)OCC2C3CCC2C3)cc1
InChIKey: WAWLMCAKBFCUTI-UHFFFAOYSA-N
Molecular formula: C14H18O3S
Average molar mass: 266.36 g/mol
Monoisotopic mass: 266.09766561

Names & identifiers

Preferred name: 5-Bicyclo[2.1.1]hexanylmethyl 4-methylbenzenesulfonate
IUPAC: 5-bicyclo[2.1.1]hexanylmethyl 4-methylbenzenesulfonate

Names & synonyms

94112-64-85-bicyclo[2.1.1]hexanylmethyl 4-methylbenzenesulfonateNSC249261DTXSID80330352NSC-249261(Bicyclo[2.1.1]hexan-5-yl)methyl 4-methylbenzene-1-sulfonate

Database identifiers

CAS: 94112-64-8
PubChem CID: 429153
DTXSID: DTXSID80330352

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 380

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