1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid

C9H13F6NO5S2 — CID 89032176

IUPAC1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
SMILESCC1CCCCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H13F6NO5S2/c1-6-4-2-3-5-16(6)22(17,18)8(12,13)7(10,11)9(14,15)23(19,20)21/h6H,2-5H2,1H3,(H,19,20,21)
InChIKeyKHRMQJQXACBSMV-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.90
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid (PubChem CID 89032176) has the molecular formula C9H13F6NO5S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
PubChem CID89032176
Molecular FormulaC9H13F6NO5S2
Molecular Weight393.33 g/mol
Exact Mass393.01
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
SMILESCC1CCCCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H13F6NO5S2/c1-6-4-2-3-5-16(6)22(17,18)8(12,13)7(10,11)9(14,15)23(19,20)21/h6H,2-5H2,1H3,(H,19,20,21)
InChIKeyKHRMQJQXACBSMV-UHFFFAOYSA-N
XLogP1.90
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 57981554
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)piperidine
CID 58108244
1-(1,1-Difluoroethylsulfonyl)-2,6-dimethylpiperidine
CID 58122733
1,1,2,2,3,3-hexafluoro-N-methyl-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 58240456
1-(1,1,2,2,3,3-Hexafluoropentylsulfonyl)piperidine
CID 58291401
1-[Difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
CID 58961846
1-[Difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
CID 58961847
1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
CID 59217481
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite
CID 59611901
1-(1,1,2,2,3,3-Hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid (CID 89032176) is 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid is CC1CCCCN1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
The InChIKey is KHRMQJQXACBSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO5S2/c1-6-4-2-3-5-16(6)22(17,18)8(12,13)7(10,11)9(14,15)23(19,20)21/h6H,2-5H2,1H3,(H,19,20,21).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid has a molecular weight of 393.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 89032176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).