5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H15F3N2O3S — CID 141154037

IUPAC5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC2CNCC2C1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)21-11-1-3-12(4-2-11)22(19,20)18-7-9-5-17-6-10(9)8-18/h1-4,9-10,17H,5-8H2
InChIKeySSPQBSYHQZWQJE-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.43
Rot. Bonds3

About 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 141154037) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID141154037
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC2CNCC2C1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)21-11-1-3-12(4-2-11)22(19,20)18-7-9-5-17-6-10(9)8-18/h1-4,9-10,17H,5-8H2
InChIKeySSPQBSYHQZWQJE-UHFFFAOYSA-N
XLogP1.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 141154037) is 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC2CNCC2C1.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SSPQBSYHQZWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)21-11-1-3-12(4-2-11)22(19,20)18-7-9-5-17-6-10(9)8-18/h1-4,9-10,17H,5-8H2.
What are the key properties of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 336.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 141154037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).