[4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate

C12H13F3O4S — CID 59185731

IUPAC[4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate
SMILESCC1COCC1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-8-6-18-7-11(8)9-2-4-10(5-3-9)19-20(16,17)12(13,14)15/h2-5,8,11H,6-7H2,1H3
InChIKeyMHCKVMBZHHBDCV-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.66
Rot. Bonds3

About [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate

[4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 59185731) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID59185731
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name[4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate
SMILESCC1COCC1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-8-6-18-7-11(8)9-2-4-10(5-3-9)19-20(16,17)12(13,14)15/h2-5,8,11H,6-7H2,1H3
InChIKeyMHCKVMBZHHBDCV-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.66
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'}

Analyze [4-(4-methyloxolan-3-yl)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 [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate (CID 59185731) is [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate is CC1COCC1c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is MHCKVMBZHHBDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-8-6-18-7-11(8)9-2-4-10(5-3-9)19-20(16,17)12(13,14)15/h2-5,8,11H,6-7H2,1H3.
What are the key properties of [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate?
[4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 310.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyloxolan-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59185731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).