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Methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate (HCID 54500614)|Huagongshe
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Compound
Methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
HCID
54500614
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Notes
Reactions
Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
COC(=O)C(=CC1CCCCCC1)c1ccc(S(C)(=O)=O)cc1
InChIKey
YCDINCNYTMKKGI-UHFFFAOYSA-N
Molecular formula
C18H24O4S
Average molar mass
336.4 g/mol
Names & identifiers
Preferred name
Methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
IUPAC
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
Names & synonyms
SCHEMBL2648509
Database identifiers
PubChem CID
54500614
Properties
Computed structural properties
XLogP
4.5
Topological polar surface area
68.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
23
Formal charge
0
Complexity
514
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Related reactions
4 records
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
181488
As product
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID
1133891
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID
1226790
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID
1561463
As product
Training data from https://doi.org/10.1039/C8SC04228D (1/10)
Compound notes
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