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

C10H17F3N2O2S — CID 83060139

IUPAC5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CCCC(F)(F)F)N1CC2CNCC2C1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)2-1-3-18(16,17)15-6-8-4-14-5-9(8)7-15/h8-9,14H,1-7H2
InChIKeyXEQKGZGKAFGAHP-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.81
Rot. Bonds4

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

5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 83060139) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID83060139
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CCCC(F)(F)F)N1CC2CNCC2C1
InChIInChI=1S/C10H17F3N2O2S/c11-10(12,13)2-1-3-18(16,17)15-6-8-4-14-5-9(8)7-15/h8-9,14H,1-7H2
InChIKeyXEQKGZGKAFGAHP-UHFFFAOYSA-N
XLogP0.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 83060139) is 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(CCCC(F)(F)F)N1CC2CNCC2C1.
What is the InChIKey of 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XEQKGZGKAFGAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c11-10(12,13)2-1-3-18(16,17)15-6-8-4-14-5-9(8)7-15/h8-9,14H,1-7H2.
What are the key properties of 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 286.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 83060139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).