3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C10H16F6N2O5S2 — CID 118641869

IUPAC3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCN(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C10H16F6N2O5S2/c1-17(2)7-3-5-18(6-4-7)24(19,20)9(13,14)8(11,12)10(15,16)25(21,22)23/h7H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyAPFAAEYITYZLAJ-UHFFFAOYSA-N
MW422.37 g/mol
LogP1.05
Rot. Bonds6

About 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 118641869) has the molecular formula C10H16F6N2O5S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID118641869
Molecular FormulaC10H16F6N2O5S2
Molecular Weight422.37 g/mol
Exact Mass422.04
IUPAC Name3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCN(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C10H16F6N2O5S2/c1-17(2)7-3-5-18(6-4-7)24(19,20)9(13,14)8(11,12)10(15,16)25(21,22)23/h7H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyAPFAAEYITYZLAJ-UHFFFAOYSA-N
XLogP1.05
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 118641869) is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CN(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is APFAAEYITYZLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6N2O5S2/c1-17(2)7-3-5-18(6-4-7)24(19,20)9(13,14)8(11,12)10(15,16)25(21,22)23/h7H,3-6H2,1-2H3,(H,21,22,23).
What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 422.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118641869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).