[2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate

C15H18ClF3O3S — CID 22390454

IUPAC[2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCC1(C)CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C15H18ClF3O3S/c1-14(2)7-5-10(6-8-14)11-3-4-13(12(16)9-11)22-23(20,21)15(17,18)19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyXVFLKSZKMPEFBF-UHFFFAOYSA-N
MW370.82 g/mol
LogP5.25
Rot. Bonds3

About [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate

[2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 22390454) has the molecular formula C15H18ClF3O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID22390454
Molecular FormulaC15H18ClF3O3S
Molecular Weight370.82 g/mol
Exact Mass370.06
IUPAC Name[2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCC1(C)CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C15H18ClF3O3S/c1-14(2)7-5-10(6-8-14)11-3-4-13(12(16)9-11)22-23(20,21)15(17,18)19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyXVFLKSZKMPEFBF-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.82
LogP ≤ 55.25
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'}

Analyze [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate (CID 22390454) is [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate is CC1(C)CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is XVFLKSZKMPEFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3O3S/c1-14(2)7-5-10(6-8-14)11-3-4-13(12(16)9-11)22-23(20,21)15(17,18)19/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate?
[2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 370.82 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4,4-dimethylcyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22390454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).