cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate

C15H17F3O5S — CID 86677043

IUPACcis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H17F3O5S/c1-2-22-14(19)10-3-6-12(9-10)23-24(20,21)13-7-4-11(5-8-13)15(16,17)18/h4-5,7-8,10,12H,2-3,6,9H2,1H3/t10-,12+/m0/s1
InChIKeyROFYWIHCCTWRNG-CMPLNLGQSA-N
MW366.36 g/mol
LogP3.14
Rot. Bonds5

About cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate

cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate (PubChem CID 86677043) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
PubChem CID86677043
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Namecis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H17F3O5S/c1-2-22-14(19)10-3-6-12(9-10)23-24(20,21)13-7-4-11(5-8-13)15(16,17)18/h4-5,7-8,10,12H,2-3,6,9H2,1H3/t10-,12+/m0/s1
InChIKeyROFYWIHCCTWRNG-CMPLNLGQSA-N
XLogP3.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate (CID 86677043) is cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate is CCOC(=O)[C@H]1CC[C@@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The InChIKey is ROFYWIHCCTWRNG-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H17F3O5S/c1-2-22-14(19)10-3-6-12(9-10)23-24(20,21)13-7-4-11(5-8-13)15(16,17)18/h4-5,7-8,10,12H,2-3,6,9H2,1H3/t10-,12+/m0/s1.
What are the key properties of cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate is sourced from PubChem (CID 86677043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).