[5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H8ClF9N2O3S — CID 89231773

IUPAC[5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClF9N2O3S/c1-26-9(7-2-4-8(15)5-3-7)6-10(25-26)29-30(27,28)14(23,24)12(18,19)11(16,17)13(20,21)22/h2-6H,1H3
InChIKeyKHQAGEVEBCCHIS-UHFFFAOYSA-N
MW490.73 g/mol
LogP4.87
Rot. Bonds6

About [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 89231773) has the molecular formula C14H8ClF9N2O3S and a molecular weight of 490.73 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID89231773
Molecular FormulaC14H8ClF9N2O3S
Molecular Weight490.73 g/mol
Exact Mass489.98
IUPAC Name[5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClF9N2O3S/c1-26-9(7-2-4-8(15)5-3-7)6-10(25-26)29-30(27,28)14(23,24)12(18,19)11(16,17)13(20,21)22/h2-6H,1H3
InChIKeyKHQAGEVEBCCHIS-UHFFFAOYSA-N
XLogP4.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.87
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 [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 89231773) is [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cn1nc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1-c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KHQAGEVEBCCHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF9N2O3S/c1-26-9(7-2-4-8(15)5-3-7)6-10(25-26)29-30(27,28)14(23,24)12(18,19)11(16,17)13(20,21)22/h2-6H,1H3.
What are the key properties of [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 490.73 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-methylpyrazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 89231773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).