1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid

C14H19F6NO5S2 — CID 137446378

IUPAC1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CCC3CCC(CC3C1)C2
InChIInChI=1S/C14H19F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-11-4-3-9-2-1-8(6-11)5-10(9)7-11/h8-10,21H,1-7H2,(H,24,25,26)
InChIKeyCUUATINFTTUMHJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.97
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid (PubChem CID 137446378) has the molecular formula C14H19F6NO5S2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid
PubChem CID137446378
Molecular FormulaC14H19F6NO5S2
Molecular Weight459.43 g/mol
Exact Mass459.06
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CCC3CCC(CC3C1)C2
InChIInChI=1S/C14H19F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-11-4-3-9-2-1-8(6-11)5-10(9)7-11/h8-10,21H,1-7H2,(H,24,25,26)
InChIKeyCUUATINFTTUMHJ-UHFFFAOYSA-N
XLogP2.97
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.97
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 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid (CID 137446378) is 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CCC3CCC(CC3C1)C2.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid?
The InChIKey is CUUATINFTTUMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO5S2/c15-12(16,14(19,20)28(24,25)26)13(17,18)27(22,23)21-11-4-3-9-2-1-8(6-11)5-10(9)7-11/h8-10,21H,1-7H2,(H,24,25,26).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid has a molecular weight of 459.43 g/mol, XLogP of 2.97, 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-(1-tricyclo[5.3.1.04,9]undecanylsulfamoyl)propane-1-sulfonic acid is sourced from PubChem (CID 137446378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).