methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate

C14H21F3O4S — CID 59868075

IUPACmethyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CCCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C14H21F3O4S/c1-21-11(18)13-7-4-12(5-8-13,6-9-13)3-2-10-22(19,20)14(15,16)17/h2-10H2,1H3
InChIKeyHLIKRGIMFKRCFQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.21
Rot. Bonds5

About methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59868075) has the molecular formula C14H21F3O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59868075
Molecular FormulaC14H21F3O4S
Molecular Weight342.38 g/mol
Exact Mass342.11
IUPAC Namemethyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CCCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C14H21F3O4S/c1-21-11(18)13-7-4-12(5-8-13,6-9-13)3-2-10-22(19,20)14(15,16)17/h2-10H2,1H3
InChIKeyHLIKRGIMFKRCFQ-UHFFFAOYSA-N
XLogP3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59868075) is methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CCCS(=O)(=O)C(F)(F)F)(CC1)CC2.
What is the InChIKey of methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is HLIKRGIMFKRCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4S/c1-21-11(18)13-7-4-12(5-8-13,6-9-13)3-2-10-22(19,20)14(15,16)17/h2-10H2,1H3.
What are the key properties of methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59868075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).