(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate

C13H14ClF3O3S — CID 10712369

IUPAC(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCCC2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S/c14-12-8-10(20-21(18,19)13(15,16)17)6-7-11(12)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyDBKJJTOUFLSHTL-UHFFFAOYSA-N
MW342.77 g/mol
LogP4.62
Rot. Bonds3

About (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate

(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate (PubChem CID 10712369) has the molecular formula C13H14ClF3O3S and a molecular weight of 342.77 g/mol. Its IUPAC name is (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
PubChem CID10712369
Molecular FormulaC13H14ClF3O3S
Molecular Weight342.77 g/mol
Exact Mass342.03
IUPAC Name(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCCC2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S/c14-12-8-10(20-21(18,19)13(15,16)17)6-7-11(12)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyDBKJJTOUFLSHTL-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 54.62
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 (3-chloro-4-cyclohexylphenyl) 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 (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate (CID 10712369) is (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CCCCC2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
The InChIKey is DBKJJTOUFLSHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3S/c14-12-8-10(20-21(18,19)13(15,16)17)6-7-11(12)9-4-2-1-3-5-9/h6-9H,1-5H2.
What are the key properties of (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate?
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate has a molecular weight of 342.77 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10712369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).