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

C14H21F6NO5S2 — CID 135243257

IUPAC3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC2CCCC(C2)C1
InChIInChI=1S/C14H21F6NO5S2/c1-2-11(7-9-4-3-5-10(6-9)8-11)21-27(22,23)13(17,18)12(15,16)14(19,20)28(24,25)26/h9-10,21H,2-8H2,1H3,(H,24,25,26)
InChIKeyXKWPNXJGQKDFDM-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.36
Rot. Bonds7

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

3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 135243257) has the molecular formula C14H21F6NO5S2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID135243257
Molecular FormulaC14H21F6NO5S2
Molecular Weight461.45 g/mol
Exact Mass461.08
IUPAC Name3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC2CCCC(C2)C1
InChIInChI=1S/C14H21F6NO5S2/c1-2-11(7-9-4-3-5-10(6-9)8-11)21-27(22,23)13(17,18)12(15,16)14(19,20)28(24,25)26/h9-10,21H,2-8H2,1H3,(H,24,25,26)
InChIKeyXKWPNXJGQKDFDM-UHFFFAOYSA-N
XLogP3.36
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.36
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'}

Analyze 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 135243257) is 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCC1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC2CCCC(C2)C1.
What is the InChIKey of 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is XKWPNXJGQKDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6NO5S2/c1-2-11(7-9-4-3-5-10(6-9)8-11)21-27(22,23)13(17,18)12(15,16)14(19,20)28(24,25)26/h9-10,21H,2-8H2,1H3,(H,24,25,26).
What are the key properties of 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 461.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 135243257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).