3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C14H11ClF3NO4S — CID 43860519

IUPAC3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11ClF3NO4S/c15-9-2-1-7(5-8(9)14(16,17)18)19-11(20)6-10(13(19)23)24-4-3-12(21)22/h1-2,5,10H,3-4,6H2,(H,21,22)
InChIKeyZWJRCFOYVRJKGK-UHFFFAOYSA-N
MW381.76 g/mol
LogP3.20
Rot. Bonds5

About 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43860519) has the molecular formula C14H11ClF3NO4S and a molecular weight of 381.76 g/mol. Its IUPAC name is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43860519
Molecular FormulaC14H11ClF3NO4S
Molecular Weight381.76 g/mol
Exact Mass381.00
IUPAC Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11ClF3NO4S/c15-9-2-1-7(5-8(9)14(16,17)18)19-11(20)6-10(13(19)23)24-4-3-12(21)22/h1-2,5,10H,3-4,6H2,(H,21,22)
InChIKeyZWJRCFOYVRJKGK-UHFFFAOYSA-N
XLogP3.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43860519) is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is ZWJRCFOYVRJKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO4S/c15-9-2-1-7(5-8(9)14(16,17)18)19-11(20)6-10(13(19)23)24-4-3-12(21)22/h1-2,5,10H,3-4,6H2,(H,21,22).
What are the key properties of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 381.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43860519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).