methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate

C14H15F3O3S — CID 118434442

IUPACmethyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate
SMILESCOC(=O)C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H15F3O3S/c1-19-13(18)12-8-11(5-6-20-12)21-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11-12H,5-6,8H2,1H3
InChIKeyOYISHXVUDVFSMK-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.52
Rot. Bonds3

About methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate

methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate (PubChem CID 118434442) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate
PubChem CID118434442
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate
SMILESCOC(=O)C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H15F3O3S/c1-19-13(18)12-8-11(5-6-20-12)21-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11-12H,5-6,8H2,1H3
InChIKeyOYISHXVUDVFSMK-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate 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 methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate (CID 118434442) is methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate is COC(=O)C1CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
The InChIKey is OYISHXVUDVFSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3S/c1-19-13(18)12-8-11(5-6-20-12)21-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11-12H,5-6,8H2,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate is sourced from PubChem (CID 118434442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).