ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate

C18H23F3O5S — CID 87411480

IUPACethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate
SMILESCCOC(=O)CCC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3O5S/c1-2-25-17(22)12-5-13-3-8-15(9-4-13)26-27(23,24)16-10-6-14(7-11-16)18(19,20)21/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3
InChIKeyTUYSFFFPFBLQPG-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.31
Rot. Bonds7

About ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate

ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate (PubChem CID 87411480) has the molecular formula C18H23F3O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate
PubChem CID87411480
Molecular FormulaC18H23F3O5S
Molecular Weight408.44 g/mol
Exact Mass408.12
IUPAC Nameethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate
SMILESCCOC(=O)CCC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3O5S/c1-2-25-17(22)12-5-13-3-8-15(9-4-13)26-27(23,24)16-10-6-14(7-11-16)18(19,20)21/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3
InChIKeyTUYSFFFPFBLQPG-UHFFFAOYSA-N
XLogP4.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.31
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 ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate?
The IUPAC name of ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate (CID 87411480) is ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate is CCOC(=O)CCC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate?
The InChIKey is TUYSFFFPFBLQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O5S/c1-2-25-17(22)12-5-13-3-8-15(9-4-13)26-27(23,24)16-10-6-14(7-11-16)18(19,20)21/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3.
What are the key properties of ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate?
ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate has a molecular weight of 408.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate is sourced from PubChem (CID 87411480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).