difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid

C7H13F2NO5S2 — CID 118132314

IUPACdifluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid
SMILESCC1CCCCN1S(=O)(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H13F2NO5S2/c1-6-4-2-3-5-10(6)16(11,12)7(8,9)17(13,14)15/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyDNZXRCJQENBBPK-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.63
Rot. Bonds3

About difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid

difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid (PubChem CID 118132314) has the molecular formula C7H13F2NO5S2 and a molecular weight of 293.31 g/mol. Its IUPAC name is difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid.

Molecular Properties

Compound Namedifluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid
PubChem CID118132314
Molecular FormulaC7H13F2NO5S2
Molecular Weight293.31 g/mol
Exact Mass293.02
IUPAC Namedifluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid
SMILESCC1CCCCN1S(=O)(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H13F2NO5S2/c1-6-4-2-3-5-10(6)16(11,12)7(8,9)17(13,14)15/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyDNZXRCJQENBBPK-UHFFFAOYSA-N
XLogP0.63
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(Difluoromethylsulfonyl)-2,6-dimethylpiperidine
CID 58436028
1-[Difluoro(trioxidanylsulfanyl)methyl]sulfonylpiperidine
CID 58961840
1-[Difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
CID 58961846
1-[Difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
CID 58961847
2-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 85727493
1,1,2,2-Tetrafluoro-2-piperidin-1-ylsulfonylethanesulfonic acid
CID 88487573
[Difluoro(piperidin-1-ylsulfonyl)methoxy]-difluoromethanesulfonic acid
CID 88487580
Difluoro(piperidin-1-ylsulfonyl)methanesulfonic acid
CID 88487585
1,1,2,2,3,3-Hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
CID 89032176
4-(2,6-Dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid
CID 89153503
1-(2,6-Dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid
CID 90320455
1,2-Dimethyl-1-propylpiperidinium bis(trifluoromethanesulfonyl)imide
CID 131731721

Frequently Asked Questions

What is the IUPAC name of difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid?
The IUPAC name of difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid (CID 118132314) is difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid.
What is the SMILES notation for difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid?
The canonical SMILES for difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid is CC1CCCCN1S(=O)(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid?
The InChIKey is DNZXRCJQENBBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO5S2/c1-6-4-2-3-5-10(6)16(11,12)7(8,9)17(13,14)15/h6H,2-5H2,1H3,(H,13,14,15).
What are the key properties of difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid?
difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid has a molecular weight of 293.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid is sourced from PubChem (CID 118132314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).