1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone

C10H14F6N2O6S2 — CID 88919305

IUPAC1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CO)CC1
InChIInChI=1S/C10H14F6N2O6S2/c1-7(20)17-2-4-18(5-3-17)26(23,24)10(15,16)8(11,12)9(13,14)25(21,22)6-19/h19H,2-6H2,1H3
InChIKeyONJFILXMXQGJNV-UHFFFAOYSA-N
MW436.35 g/mol
LogP-0.33
Rot. Bonds6

About 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone

1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 88919305) has the molecular formula C10H14F6N2O6S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID88919305
Molecular FormulaC10H14F6N2O6S2
Molecular Weight436.35 g/mol
Exact Mass436.02
IUPAC Name1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CO)CC1
InChIInChI=1S/C10H14F6N2O6S2/c1-7(20)17-2-4-18(5-3-17)26(23,24)10(15,16)8(11,12)9(13,14)25(21,22)6-19/h19H,2-6H2,1H3
InChIKeyONJFILXMXQGJNV-UHFFFAOYSA-N
XLogP-0.33
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 5-0.33
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-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone (CID 88919305) is 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CO)CC1.
What is the InChIKey of 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ONJFILXMXQGJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6N2O6S2/c1-7(20)17-2-4-18(5-3-17)26(23,24)10(15,16)8(11,12)9(13,14)25(21,22)6-19/h19H,2-6H2,1H3.
What are the key properties of 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone?
1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 436.35 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1,2,2,3,3-hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 88919305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).