1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide

C12H15F9N2O8S3 — CID 166970116

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide
SMILESO=C1OCCC1NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F9N2O8S3/c13-9(14,10(15,16)32(25,26)5-6-33(27,28)12(19,20)21)11(17,18)34(29,30)23-3-2-22-7-1-4-31-8(7)24/h7,22-23H,1-6H2
InChIKeyUTFBDNUWJBILLK-UHFFFAOYSA-N
MW582.44 g/mol
LogP-0.02
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide (PubChem CID 166970116) has the molecular formula C12H15F9N2O8S3 and a molecular weight of 582.44 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide
PubChem CID166970116
Molecular FormulaC12H15F9N2O8S3
Molecular Weight582.44 g/mol
Exact Mass581.98
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide
SMILESO=C1OCCC1NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F9N2O8S3/c13-9(14,10(15,16)32(25,26)5-6-33(27,28)12(19,20)21)11(17,18)34(29,30)23-3-2-22-7-1-4-31-8(7)24/h7,22-23H,1-6H2
InChIKeyUTFBDNUWJBILLK-UHFFFAOYSA-N
XLogP-0.02
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide (CID 166970116) is 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide is O=C1OCCC1NCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide?
The InChIKey is UTFBDNUWJBILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9N2O8S3/c13-9(14,10(15,16)32(25,26)5-6-33(27,28)12(19,20)21)11(17,18)34(29,30)23-3-2-22-7-1-4-31-8(7)24/h7,22-23H,1-6H2.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide has a molecular weight of 582.44 g/mol, XLogP of -0.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide is sourced from PubChem (CID 166970116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).