N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide

C12H16F5NO2S — CID 129294867

IUPACN-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO2S/c13-11(14,15)12(16,17)21(19,20)18-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,18H,1-6H2
InChIKeyODOHOHGYZBBEJT-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.03
Rot. Bonds3

About N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide

N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide (PubChem CID 129294867) has the molecular formula C12H16F5NO2S and a molecular weight of 333.32 g/mol. Its IUPAC name is N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide
PubChem CID129294867
Molecular FormulaC12H16F5NO2S
Molecular Weight333.32 g/mol
Exact Mass333.08
IUPAC NameN-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO2S/c13-11(14,15)12(16,17)21(19,20)18-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,18H,1-6H2
InChIKeyODOHOHGYZBBEJT-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1,1,2,2,2-pentafluoroethanesulfonamide?
The IUPAC name of N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide (CID 129294867) is N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide?
The canonical SMILES for N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide is O=S(=O)(NC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide?
The InChIKey is ODOHOHGYZBBEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5NO2S/c13-11(14,15)12(16,17)21(19,20)18-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,18H,1-6H2.
What are the key properties of N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide?
N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide has a molecular weight of 333.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1,1,2,2,2-pentafluoroethanesulfonamide is sourced from PubChem (CID 129294867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).