(4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C11H4F9NO3S — CID 11749966

IUPAC(4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H4F9NO3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-3-1-6(5-21)2-4-7/h1-4H
InChIKeyMWRLGFXVCBBSFO-UHFFFAOYSA-N
MW401.21 g/mol
LogP3.69
Rot. Bonds5

About (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 11749966) has the molecular formula C11H4F9NO3S and a molecular weight of 401.21 g/mol. Its IUPAC name is (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID11749966
Molecular FormulaC11H4F9NO3S
Molecular Weight401.21 g/mol
Exact Mass400.98
IUPAC Name(4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H4F9NO3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-3-1-6(5-21)2-4-7/h1-4H
InChIKeyMWRLGFXVCBBSFO-UHFFFAOYSA-N
XLogP3.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 11749966) is (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is N#Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MWRLGFXVCBBSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F9NO3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-3-1-6(5-21)2-4-7/h1-4H.
What are the key properties of (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 401.21 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 11749966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).