[4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate

C24H35F3O4S — CID 54072023

IUPAC[4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate
SMILESCCOCC1CCC(C2CCC(CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H35F3O4S/c1-2-30-17-20-7-13-22(14-8-20)21-11-5-18(6-12-21)3-4-19-9-15-23(16-10-19)31-32(28,29)24(25,26)27/h9-10,15-16,18,20-22H,2-8,11-14,17H2,1H3
InChIKeyMHCQKPOWPKWUIV-UHFFFAOYSA-N
MW476.60 g/mol
LogP6.50
Rot. Bonds9

About [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate

[4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 54072023) has the molecular formula C24H35F3O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID54072023
Molecular FormulaC24H35F3O4S
Molecular Weight476.60 g/mol
Exact Mass476.22
IUPAC Name[4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate
SMILESCCOCC1CCC(C2CCC(CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H35F3O4S/c1-2-30-17-20-7-13-22(14-8-20)21-11-5-18(6-12-21)3-4-19-9-15-23(16-10-19)31-32(28,29)24(25,26)27/h9-10,15-16,18,20-22H,2-8,11-14,17H2,1H3
InChIKeyMHCQKPOWPKWUIV-UHFFFAOYSA-N
XLogP6.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate (CID 54072023) is [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate is CCOCC1CCC(C2CCC(CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MHCQKPOWPKWUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3O4S/c1-2-30-17-20-7-13-22(14-8-20)21-11-5-18(6-12-21)3-4-19-9-15-23(16-10-19)31-32(28,29)24(25,26)27/h9-10,15-16,18,20-22H,2-8,11-14,17H2,1H3.
What are the key properties of [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate?
[4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 476.60 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(ethoxymethyl)cyclohexyl]cyclohexyl]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54072023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).