N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C14H17F9N2O6S3 — CID 90329030

IUPACN-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H17F9N2O6S3/c15-11(16,13(19,20)33(28,29)25-34(30,31)14(21,22)23)12(17,18)32(26,27)24-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,24-25H,1-6H2
InChIKeyGBSTYTOAIVZKQU-UHFFFAOYSA-N
MW576.48 g/mol
LogP2.46
Rot. Bonds8

About N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 90329030) has the molecular formula C14H17F9N2O6S3 and a molecular weight of 576.48 g/mol. Its IUPAC name is N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID90329030
Molecular FormulaC14H17F9N2O6S3
Molecular Weight576.48 g/mol
Exact Mass576.01
IUPAC NameN-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H17F9N2O6S3/c15-11(16,13(19,20)33(28,29)25-34(30,31)14(21,22)23)12(17,18)32(26,27)24-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,24-25H,1-6H2
InChIKeyGBSTYTOAIVZKQU-UHFFFAOYSA-N
XLogP2.46
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 90329030) is N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is GBSTYTOAIVZKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F9N2O6S3/c15-11(16,13(19,20)33(28,29)25-34(30,31)14(21,22)23)12(17,18)32(26,27)24-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,24-25H,1-6H2.
What are the key properties of N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 576.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 90329030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).