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

C16H19F3O3S — CID 144946058

IUPACmethyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C(=O)OC)C1
InChIInChI=1S/C16H19F3O3S/c1-3-15(7-8-22-13(10-15)14(20)21-2)23-12-6-4-5-11(9-12)16(17,18)19/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyOUSSMLQMSAGUOG-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.30
Rot. Bonds4

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

methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate (PubChem CID 144946058) has the molecular formula C16H19F3O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate
PubChem CID144946058
Molecular FormulaC16H19F3O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Namemethyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C(=O)OC)C1
InChIInChI=1S/C16H19F3O3S/c1-3-15(7-8-22-13(10-15)14(20)21-2)23-12-6-4-5-11(9-12)16(17,18)19/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyOUSSMLQMSAGUOG-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
The IUPAC name of methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate (CID 144946058) is methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate is CCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C(=O)OC)C1.
What is the InChIKey of methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
The InChIKey is OUSSMLQMSAGUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3S/c1-3-15(7-8-22-13(10-15)14(20)21-2)23-12-6-4-5-11(9-12)16(17,18)19/h4-6,9,13H,3,7-8,10H2,1-2H3.
What are the key properties of methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate?
methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate has a molecular weight of 348.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate is sourced from PubChem (CID 144946058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).