3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C13H17F6NO5S2 — CID 87413903

IUPAC3-(1-adamantylsulfamoyl)-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)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F6NO5S2/c14-11(15,13(18,19)27(23,24)25)12(16,17)26(21,22)20-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,20H,1-6H2,(H,23,24,25)
InChIKeyFDAKGLXDQPQTPJ-UHFFFAOYSA-N
MW445.40 g/mol
LogP2.58
Rot. Bonds6

About 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 87413903) has the molecular formula C13H17F6NO5S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID87413903
Molecular FormulaC13H17F6NO5S2
Molecular Weight445.40 g/mol
Exact Mass445.05
IUPAC Name3-(1-adamantylsulfamoyl)-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)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F6NO5S2/c14-11(15,13(18,19)27(23,24)25)12(16,17)26(21,22)20-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,20H,1-6H2,(H,23,24,25)
InChIKeyFDAKGLXDQPQTPJ-UHFFFAOYSA-N
XLogP2.58
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.58
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-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 87413903) is 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantylsulfamoyl)-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)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is FDAKGLXDQPQTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6NO5S2/c14-11(15,13(18,19)27(23,24)25)12(16,17)26(21,22)20-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,20H,1-6H2,(H,23,24,25).
What are the key properties of 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 445.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 87413903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).