(2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H10F9NO3S — CID 135076820

IUPAC(2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c2ccccc2)n1
InChIInChI=1S/C16H10F9NO3S/c1-9-7-11(8-12(26-9)10-5-3-2-4-6-10)29-30(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-8H,1H3
InChIKeyKYXQJHLSYVWQKC-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.19
Rot. Bonds6

About (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 135076820) has the molecular formula C16H10F9NO3S and a molecular weight of 467.31 g/mol. Its IUPAC name is (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID135076820
Molecular FormulaC16H10F9NO3S
Molecular Weight467.31 g/mol
Exact Mass467.02
IUPAC Name(2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c2ccccc2)n1
InChIInChI=1S/C16H10F9NO3S/c1-9-7-11(8-12(26-9)10-5-3-2-4-6-10)29-30(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-8H,1H3
InChIKeyKYXQJHLSYVWQKC-UHFFFAOYSA-N
XLogP5.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.19
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 (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 135076820) is (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(-c2ccccc2)n1.
What is the InChIKey of (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KYXQJHLSYVWQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F9NO3S/c1-9-7-11(8-12(26-9)10-5-3-2-4-6-10)29-30(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-8H,1H3.
What are the key properties of (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 467.31 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 135076820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).