methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

C16H17F3O5S — CID 57467618

IUPACmethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C16H17F3O5S/c1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h5-7,9H,4,8H2,1-3H3
InChIKeyGOPIPASGJNDQCX-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.90
Rot. Bonds4

About methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 57467618) has the molecular formula C16H17F3O5S and a molecular weight of 378.37 g/mol. Its IUPAC name is methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID57467618
Molecular FormulaC16H17F3O5S
Molecular Weight378.37 g/mol
Exact Mass378.07
IUPAC Namemethyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C16H17F3O5S/c1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h5-7,9H,4,8H2,1-3H3
InChIKeyGOPIPASGJNDQCX-UHFFFAOYSA-N
XLogP3.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 57467618) is methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1.
What is the InChIKey of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is GOPIPASGJNDQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O5S/c1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 378.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 57467618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).