1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid

C13H19F6NO5S2 — CID 91047780

IUPAC1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid
SMILESCC1CC2CCCC(C1)C2NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F6NO5S2/c1-7-5-8-3-2-4-9(6-7)10(8)20-26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25/h7-10,20H,2-6H2,1H3,(H,23,24,25)
InChIKeyQKEXIQXLKKZAFF-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.83
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid (PubChem CID 91047780) has the molecular formula C13H19F6NO5S2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid
PubChem CID91047780
Molecular FormulaC13H19F6NO5S2
Molecular Weight447.42 g/mol
Exact Mass447.06
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid
SMILESCC1CC2CCCC(C1)C2NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F6NO5S2/c1-7-5-8-3-2-4-9(6-7)10(8)20-26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25/h7-10,20H,2-6H2,1H3,(H,23,24,25)
InChIKeyQKEXIQXLKKZAFF-UHFFFAOYSA-N
XLogP2.83
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.83
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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Related Compounds

3-(2-Adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88582532
N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
CID 123484591
3-[(3-Ethyl-3-bicyclo[3.3.1]nonanyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 135243257
3-Amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
CID 148725123
3-[2-(3-Bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 156554612

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid (CID 91047780) is 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid is CC1CC2CCCC(C1)C2NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid?
The InChIKey is QKEXIQXLKKZAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6NO5S2/c1-7-5-8-3-2-4-9(6-7)10(8)20-26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25/h7-10,20H,2-6H2,1H3,(H,23,24,25).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid has a molecular weight of 447.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid is sourced from PubChem (CID 91047780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).