N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide

C11H12F7NO2S — CID 87415340

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
SMILESO=S(=O)(NCC1CC2C=CC1C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7NO2S/c12-9(13,10(14,15)16)11(17,18)22(20,21)19-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,19H,3-5H2
InChIKeyWCEKNAIVTJPHFY-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.91
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide (PubChem CID 87415340) has the molecular formula C11H12F7NO2S and a molecular weight of 355.28 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
PubChem CID87415340
Molecular FormulaC11H12F7NO2S
Molecular Weight355.28 g/mol
Exact Mass355.05
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
SMILESO=S(=O)(NCC1CC2C=CC1C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7NO2S/c12-9(13,10(14,15)16)11(17,18)22(20,21)19-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,19H,3-5H2
InChIKeyWCEKNAIVTJPHFY-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide (CID 87415340) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide is O=S(=O)(NCC1CC2C=CC1C2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
The InChIKey is WCEKNAIVTJPHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7NO2S/c12-9(13,10(14,15)16)11(17,18)22(20,21)19-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,19H,3-5H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide has a molecular weight of 355.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide is sourced from PubChem (CID 87415340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).