(1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene

C13H9F13OS — CID 23237074

IUPAC(1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
SMILESO=S([C@@H]1C[C@H]2C=C[C@@H]1C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F13OS/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)28(27)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+,28?/m0/s1
InChIKeySFIGAKQSMRNRCE-APKSMOALSA-N
MW460.26 g/mol
LogP5.40
Rot. Bonds6

About (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene

(1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 23237074) has the molecular formula C13H9F13OS and a molecular weight of 460.26 g/mol. Its IUPAC name is (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
PubChem CID23237074
Molecular FormulaC13H9F13OS
Molecular Weight460.26 g/mol
Exact Mass460.02
IUPAC Name(1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
SMILESO=S([C@@H]1C[C@H]2C=C[C@@H]1C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F13OS/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)28(27)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+,28?/m0/s1
InChIKeySFIGAKQSMRNRCE-APKSMOALSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.26
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1,1,3,3,3-Hexafluoropropan-2-ylsulfonyl)bicyclo[2.2.1]hept-2-ene
CID 20811126
5-[Bis(trifluoromethylsulfonyl)methylsulfonyl]bicyclo[2.2.1]hept-2-ene
CID 88547817
5-Ethenylsulfonyl-5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 89363113
5-[Methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbicyclo[2.2.1]hept-2-ene
CID 89707229
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene
CID 91285461
5-Fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 139978473
1-(Trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene
CID 141332244
(1R,4R,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
CID 12996310
(1R,4R,5S)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
CID 12996311
(1S,4S,5S)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
CID 23237073
5,5,6-Trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 24785400
5-Butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
CID 24785401

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene (CID 23237074) is (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene is O=S([C@@H]1C[C@H]2C=C[C@@H]1C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is SFIGAKQSMRNRCE-APKSMOALSA-N. The full InChI is InChI=1S/C13H9F13OS/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)28(27)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7+,28?/m0/s1.
What are the key properties of (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene?
(1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 460.26 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 23237074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).