[3-[(4-Methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

HCID 417061

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Basic information

CAS: 5079-16-3
Standard SMILES: CC(C)=C1C2CCC1C(COS(=O)(=O)c1ccc(C)cc1)C2COS(=O)(=O)c1ccc(C)cc1
InChIKey: IMEJBNNLSILBOW-UHFFFAOYSA-N
Molecular formula: C26H32O6S2
Average molar mass: 504.7 g/mol
Monoisotopic mass: 504.16403108

Names & identifiers

Preferred name: [3-[(4-Methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
IUPAC: [3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

Names & synonyms

5079-16-3NSC86082[3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonateDTXSID70329053NSC-86082NSC173744NSC-173744[7-(1-METHYLETHYLIDENE)-3-([[(4-METHYLPHENYL)SULFONYL]OXY]METHYL)BICYCLO[2.2.1]HEPT-2-YL]METHYL 4-METHYLBENZENESULFONATE[7-(Propan-2-ylidene)bicyclo[2.2.1]heptane-2,3-diyl]bis(methylene) bis(4-methylbenzene-1-sulfonate)

Database identifiers

CAS: 5079-16-3
PubChem CID: 417061
DTXSID: DTXSID70329053

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 104 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 34
Formal charge: 0
Complexity: 866

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