ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate

C16H19F3O5S — CID 86762203

IUPACethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O5S/c1-2-23-15(20)11-3-7-13(8-4-11)24-25(21,22)14-9-5-12(6-10-14)16(17,18)19/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyQTXLJWHOSPODGE-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.53
Rot. Bonds5

About ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate

ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate (PubChem CID 86762203) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
PubChem CID86762203
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Nameethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O5S/c1-2-23-15(20)11-3-7-13(8-4-11)24-25(21,22)14-9-5-12(6-10-14)16(17,18)19/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyQTXLJWHOSPODGE-UHFFFAOYSA-N
XLogP3.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.53
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 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate (CID 86762203) is ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is QTXLJWHOSPODGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-2-23-15(20)11-3-7-13(8-4-11)24-25(21,22)14-9-5-12(6-10-14)16(17,18)19/h5-6,9-11,13H,2-4,7-8H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate?
ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 86762203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).