3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C14H21F6NO5S2 — CID 156554612

IUPAC3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-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)NCCC1CC2CCCC(C2)C1
InChIInChI=1S/C14H21F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,21H,1-8H2,(H,24,25,26)
InChIKeyYTGOPFGYUHMNJL-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.22
Rot. Bonds8

About 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 156554612) has the molecular formula C14H21F6NO5S2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID156554612
Molecular FormulaC14H21F6NO5S2
Molecular Weight461.45 g/mol
Exact Mass461.08
IUPAC Name3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-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)NCCC1CC2CCCC(C2)C1
InChIInChI=1S/C14H21F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,21H,1-8H2,(H,24,25,26)
InChIKeyYTGOPFGYUHMNJL-UHFFFAOYSA-N
XLogP3.22
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 156554612) is 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-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)NCCC1CC2CCCC(C2)C1.
What is the InChIKey of 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is YTGOPFGYUHMNJL-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)21-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,21H,1-8H2,(H,24,25,26).
What are the key properties of 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 461.45 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 156554612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).