1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C11H12F12N2O6S3 — CID 118030921

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H12F12N2O6S3/c12-7(13,14)5-6-1-3-25(4-2-6)34(30,31)10(19,20)8(15,16)9(17,18)32(26,27)24-33(28,29)11(21,22)23/h6,24H,1-5H2
InChIKeyIIWDSNRKXARYFM-UHFFFAOYSA-N
MW592.40 g/mol
LogP2.57
Rot. Bonds8

About 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 118030921) has the molecular formula C11H12F12N2O6S3 and a molecular weight of 592.40 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID118030921
Molecular FormulaC11H12F12N2O6S3
Molecular Weight592.40 g/mol
Exact Mass591.97
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H12F12N2O6S3/c12-7(13,14)5-6-1-3-25(4-2-6)34(30,31)10(19,20)8(15,16)9(17,18)32(26,27)24-33(28,29)11(21,22)23/h6,24H,1-5H2
InChIKeyIIWDSNRKXARYFM-UHFFFAOYSA-N
XLogP2.57
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 118030921) is 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(CC(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is IIWDSNRKXARYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12N2O6S3/c12-7(13,14)5-6-1-3-25(4-2-6)34(30,31)10(19,20)8(15,16)9(17,18)32(26,27)24-33(28,29)11(21,22)23/h6,24H,1-5H2.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 592.40 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 118030921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).