3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C14H21F6NO5S2 — CID 118636697

IUPAC3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C14H21F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-8-6-11(7-9-21)10-4-2-1-3-5-10/h10-11H,1-9H2,(H,24,25,26)
InChIKeyAMNBKCLEPFUIFF-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.32
Rot. Bonds6

About 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 118636697) has the molecular formula C14H21F6NO5S2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID118636697
Molecular FormulaC14H21F6NO5S2
Molecular Weight461.45 g/mol
Exact Mass461.08
IUPAC Name3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C14H21F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-8-6-11(7-9-21)10-4-2-1-3-5-10/h10-11H,1-9H2,(H,24,25,26)
InChIKeyAMNBKCLEPFUIFF-UHFFFAOYSA-N
XLogP3.32
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 118636697) is 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(C2CCCCC2)CC1.
What is the InChIKey of 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is AMNBKCLEPFUIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-8-6-11(7-9-21)10-4-2-1-3-5-10/h10-11H,1-9H2,(H,24,25,26).
What are the key properties of 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 461.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118636697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).