methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate

C14H16F3NO4S2 — CID 86264309

IUPACmethyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO4S2/c1-22-13(19)9-23-11-5-6-18(8-11)24(20,21)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyPIPJDTMVZYJGOI-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264309) has the molecular formula C14H16F3NO4S2 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID86264309
Molecular FormulaC14H16F3NO4S2
Molecular Weight383.41 g/mol
Exact Mass383.05
IUPAC Namemethyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO4S2/c1-22-13(19)9-23-11-5-6-18(8-11)24(20,21)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyPIPJDTMVZYJGOI-UHFFFAOYSA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 86264309) is methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is PIPJDTMVZYJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S2/c1-22-13(19)9-23-11-5-6-18(8-11)24(20,21)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 383.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).