1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid

C9H11F6NO7S2 — CID 89032178

IUPAC1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C9H11F6NO7S2/c10-7(11,9(14,15)25(21,22)23)8(12,13)24(19,20)16-3-1-2-5(4-16)6(17)18/h5H,1-4H2,(H,17,18)(H,21,22,23)
InChIKeyRSXAZGJTDVTDLC-UHFFFAOYSA-N
MW423.31 g/mol
LogP0.82
Rot. Bonds6

About 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid

1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 89032178) has the molecular formula C9H11F6NO7S2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID89032178
Molecular FormulaC9H11F6NO7S2
Molecular Weight423.31 g/mol
Exact Mass422.99
IUPAC Name1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C9H11F6NO7S2/c10-7(11,9(14,15)25(21,22)23)8(12,13)24(19,20)16-3-1-2-5(4-16)6(17)18/h5H,1-4H2,(H,17,18)(H,21,22,23)
InChIKeyRSXAZGJTDVTDLC-UHFFFAOYSA-N
XLogP0.82
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(Ethanesulfonyl)piperidine-3-carboxylic acid
CID 3614991
1-Trifluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43361305
(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
(3R)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606760
(3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606764
1-Difluoromethanesulfonylpiperidine-3-carboxylic acid
CID 43200286
1-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60891373
3-Methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 63135954
1-(Difluoromethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136084
2-[1-(Trifluoromethylsulfonyl)piperidin-4-yl]acetic acid
CID 79608369
2-[1-(Difluoromethylsulfonyl)piperidin-4-yl]acetic acid
CID 79608661

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid (CID 89032178) is 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is RSXAZGJTDVTDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO7S2/c10-7(11,9(14,15)25(21,22)23)8(12,13)24(19,20)16-3-1-2-5(4-16)6(17)18/h5H,1-4H2,(H,17,18)(H,21,22,23).
What are the key properties of 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid?
1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 423.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 89032178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).