methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate

C16H13F3O4S — CID 11142882

IUPACmethyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O4S/c1-21-15(20)10-24-14-8-6-12(7-9-14)22-11-2-4-13(5-3-11)23-16(17,18)19/h2-9H,10H2,1H3
InChIKeyLFUPXNYMMCLYNR-UHFFFAOYSA-N
MW358.34 g/mol
LogP4.64
Rot. Bonds6

About methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate

methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate (PubChem CID 11142882) has the molecular formula C16H13F3O4S and a molecular weight of 358.34 g/mol. Its IUPAC name is methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
PubChem CID11142882
Molecular FormulaC16H13F3O4S
Molecular Weight358.34 g/mol
Exact Mass358.05
IUPAC Namemethyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O4S/c1-21-15(20)10-24-14-8-6-12(7-9-14)22-11-2-4-13(5-3-11)23-16(17,18)19/h2-9H,10H2,1H3
InChIKeyLFUPXNYMMCLYNR-UHFFFAOYSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
2-[4-(trifluoromethoxy)phenyl]sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 56669772
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate
CID 60861488
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
3-[2-(hydroxyamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 11812900
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate (CID 11142882) is methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate is COC(=O)CSc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate?
The InChIKey is LFUPXNYMMCLYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4S/c1-21-15(20)10-24-14-8-6-12(7-9-14)22-11-2-4-13(5-3-11)23-16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate?
methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate has a molecular weight of 358.34 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylacetate is sourced from PubChem (CID 11142882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).