1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid

C8H14F3NO4S — CID 158430149

IUPAC1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2S.C2HF3O2/c1-10(8,9)7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6H2,1H3;(H,6,7)
InChIKeyHBOBONFNPRWPHU-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.07
Rot. Bonds1

About 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid

1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid (PubChem CID 158430149) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid
PubChem CID158430149
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2S.C2HF3O2/c1-10(8,9)7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6H2,1H3;(H,6,7)
InChIKeyHBOBONFNPRWPHU-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid (CID 158430149) is 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HBOBONFNPRWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S.C2HF3O2/c1-10(8,9)7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6H2,1H3;(H,6,7).
What are the key properties of 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid?
1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid has a molecular weight of 277.26 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpiperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158430149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).