1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene

C11H9F9O2S — CID 141109040

IUPAC1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene
SMILESCCCCS(=O)(=O)C12C(F)=C(F)C(F)(C(F)(F)C1(F)F)C2(F)F
InChIInChI=1S/C11H9F9O2S/c1-2-3-4-23(21,22)8-6(13)5(12)7(14,9(8,15)16)10(17,18)11(8,19)20/h2-4H2,1H3
InChIKeyHANIJOVEJZYODX-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.73
Rot. Bonds4

About 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene

1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene (PubChem CID 141109040) has the molecular formula C11H9F9O2S and a molecular weight of 376.24 g/mol. Its IUPAC name is 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene
PubChem CID141109040
Molecular FormulaC11H9F9O2S
Molecular Weight376.24 g/mol
Exact Mass376.02
IUPAC Name1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene
SMILESCCCCS(=O)(=O)C12C(F)=C(F)C(F)(C(F)(F)C1(F)F)C2(F)F
InChIInChI=1S/C11H9F9O2S/c1-2-3-4-23(21,22)8-6(13)5(12)7(14,9(8,15)16)10(17,18)11(8,19)20/h2-4H2,1H3
InChIKeyHANIJOVEJZYODX-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
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 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene (CID 141109040) is 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene is CCCCS(=O)(=O)C12C(F)=C(F)C(F)(C(F)(F)C1(F)F)C2(F)F.
What is the InChIKey of 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene?
The InChIKey is HANIJOVEJZYODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9O2S/c1-2-3-4-23(21,22)8-6(13)5(12)7(14,9(8,15)16)10(17,18)11(8,19)20/h2-4H2,1H3.
What are the key properties of 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene?
1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene has a molecular weight of 376.24 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 141109040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).