[4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C22H23F9N2O3S — CID 54420279

IUPAC[4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCC(CCC)c1ccnc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1
InChIInChI=1S/C22H23F9N2O3S/c1-3-5-7-14(6-4-2)17-12-13-32-18(33-17)15-8-10-16(11-9-15)36-37(34,35)22(30,31)20(25,26)19(23,24)21(27,28)29/h8-14H,3-7H2,1-2H3
InChIKeyWAHPWFYIDMQLQS-UHFFFAOYSA-N
MW566.49 g/mol
LogP7.35
Rot. Bonds12

About [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 54420279) has the molecular formula C22H23F9N2O3S and a molecular weight of 566.49 g/mol. Its IUPAC name is [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID54420279
Molecular FormulaC22H23F9N2O3S
Molecular Weight566.49 g/mol
Exact Mass566.13
IUPAC Name[4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCC(CCC)c1ccnc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1
InChIInChI=1S/C22H23F9N2O3S/c1-3-5-7-14(6-4-2)17-12-13-32-18(33-17)15-8-10-16(11-9-15)36-37(34,35)22(30,31)20(25,26)19(23,24)21(27,28)29/h8-14H,3-7H2,1-2H3
InChIKeyWAHPWFYIDMQLQS-UHFFFAOYSA-N
XLogP7.35
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 54420279) is [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCC(CCC)c1ccnc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1.
What is the InChIKey of [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WAHPWFYIDMQLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F9N2O3S/c1-3-5-7-14(6-4-2)17-12-13-32-18(33-17)15-8-10-16(11-9-15)36-37(34,35)22(30,31)20(25,26)19(23,24)21(27,28)29/h8-14H,3-7H2,1-2H3.
What are the key properties of [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 566.49 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octan-4-ylpyrimidin-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 54420279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).