[4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate

C16H21F3O3S — CID 10861063

IUPAC[4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3O3S/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)22-23(20,21)16(17,18)19/h8-13H,2-7H2,1H3
InChIKeyCLDIQBYQWDQUMH-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.99
Rot. Bonds5

About [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate

[4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 10861063) has the molecular formula C16H21F3O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID10861063
Molecular FormulaC16H21F3O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name[4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3O3S/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)22-23(20,21)16(17,18)19/h8-13H,2-7H2,1H3
InChIKeyCLDIQBYQWDQUMH-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate (CID 10861063) is [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate is CCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is CLDIQBYQWDQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3S/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)22-23(20,21)16(17,18)19/h8-13H,2-7H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate?
[4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 350.40 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10861063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).