methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate

C15H17F3O5S — CID 66918696

IUPACmethyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1OC
InChIInChI=1S/C15H17F3O5S/c1-22-12-8-9(7-10(12)14(19)23-2)24(20,21)13-6-4-3-5-11(13)15(16,17)18/h3-6,9-10,12H,7-8H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyIICUEDLMLRUXGR-NHCYSSNCSA-N
MW366.36 g/mol
LogP2.45
Rot. Bonds4

About methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate

methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate (PubChem CID 66918696) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
PubChem CID66918696
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Namemethyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1OC
InChIInChI=1S/C15H17F3O5S/c1-22-12-8-9(7-10(12)14(19)23-2)24(20,21)13-6-4-3-5-11(13)15(16,17)18/h3-6,9-10,12H,7-8H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyIICUEDLMLRUXGR-NHCYSSNCSA-N
XLogP2.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate 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 (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate (CID 66918696) is methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1OC.
What is the InChIKey of methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
The InChIKey is IICUEDLMLRUXGR-NHCYSSNCSA-N. The full InChI is InChI=1S/C15H17F3O5S/c1-22-12-8-9(7-10(12)14(19)23-2)24(20,21)13-6-4-3-5-11(13)15(16,17)18/h3-6,9-10,12H,7-8H2,1-2H3/t9-,10-,12-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate?
methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 66918696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).