5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene

C13H19F2O2S- — CID 21357091

IUPAC5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene
SMILESC=CCC[C-](CCC=C)S(=O)(=O)C(F)(F)CC=C
InChIInChI=1S/C13H19F2O2S/c1-4-7-9-12(10-8-5-2)18(16,17)13(14,15)11-6-3/h4-6H,1-3,7-11H2/q-1
InChIKeyXAJIONDPBWPXFS-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.03
Rot. Bonds10

About 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene

5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene (PubChem CID 21357091) has the molecular formula C13H19F2O2S- and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene.

Molecular Properties

Compound Name5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene
PubChem CID21357091
Molecular FormulaC13H19F2O2S-
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene
SMILESC=CCC[C-](CCC=C)S(=O)(=O)C(F)(F)CC=C
InChIInChI=1S/C13H19F2O2S/c1-4-7-9-12(10-8-5-2)18(16,17)13(14,15)11-6-3/h4-6H,1-3,7-11H2/q-1
InChIKeyXAJIONDPBWPXFS-UHFFFAOYSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1-Difluorobut-3-enylsulfonyl)nona-1,8-diene
CID 21357092
6,6,7,7,7-Pentafluoro-2-(6,6,7,7,7-pentafluorohept-1-en-2-ylsulfonyl)hept-1-ene
CID 53717065
7-(Trifluoromethylsulfonyl)oct-1-ene
CID 87831649
6,6,7,7,7-Pentafluoro-3-(6,6,7,7,7-pentafluorohept-1-en-3-ylsulfonyl)hept-1-ene
CID 88231818
12,12,12-Trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene
CID 118400684
10-(Trifluoromethylsulfonyl)dec-1-ene
CID 140564305
2-(Trifluoromethylsulfonyl)undec-1-ene
CID 15504452

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene?
The IUPAC name of 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene (CID 21357091) is 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene.
What is the SMILES notation for 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene?
The canonical SMILES for 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene is C=CCC[C-](CCC=C)S(=O)(=O)C(F)(F)CC=C.
What is the InChIKey of 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene?
The InChIKey is XAJIONDPBWPXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2O2S/c1-4-7-9-12(10-8-5-2)18(16,17)13(14,15)11-6-3/h4-6H,1-3,7-11H2/q-1.
What are the key properties of 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene?
5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene has a molecular weight of 277.36 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluorobut-3-enylsulfonyl)nona-1,8-diene is sourced from PubChem (CID 21357091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).