1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane

C8H9F9O4S2 — CID 22720165

IUPAC1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCCCS(=O)(=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O4S2/c1-2-3-4-22(18,19)23(20,21)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3
InChIKeyWVPYWOMPNIGQED-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.96
Rot. Bonds7

About 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane

1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 22720165) has the molecular formula C8H9F9O4S2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID22720165
Molecular FormulaC8H9F9O4S2
Molecular Weight404.27 g/mol
Exact Mass403.98
IUPAC Name1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCCCS(=O)(=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O4S2/c1-2-3-4-22(18,19)23(20,21)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3
InChIKeyWVPYWOMPNIGQED-UHFFFAOYSA-N
XLogP2.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 22720165) is 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane is CCCCS(=O)(=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is WVPYWOMPNIGQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O4S2/c1-2-3-4-22(18,19)23(20,21)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3.
What are the key properties of 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 404.27 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonylsulfonyl-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 22720165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).