[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C24H26F9NO3S — CID 11124706

IUPAC[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H26F9NO3S/c1-13-9-8-10-34-18(13)17-15(20(5,6)7)11-14(19(2,3)4)12-16(17)37-38(35,36)24(32,33)22(27,28)21(25,26)23(29,30)31/h8-12H,1-7H3
InChIKeyFKJKTLPDKVGAKZ-UHFFFAOYSA-N
MW579.53 g/mol
LogP7.79
Rot. Bonds6

About [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 11124706) has the molecular formula C24H26F9NO3S and a molecular weight of 579.53 g/mol. Its IUPAC name is [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID11124706
Molecular FormulaC24H26F9NO3S
Molecular Weight579.53 g/mol
Exact Mass579.15
IUPAC Name[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H26F9NO3S/c1-13-9-8-10-34-18(13)17-15(20(5,6)7)11-14(19(2,3)4)12-16(17)37-38(35,36)24(32,33)22(27,28)21(25,26)23(29,30)31/h8-12H,1-7H3
InChIKeyFKJKTLPDKVGAKZ-UHFFFAOYSA-N
XLogP7.79
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 57.79
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 [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 11124706) is [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1cccnc1-c1c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is FKJKTLPDKVGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F9NO3S/c1-13-9-8-10-34-18(13)17-15(20(5,6)7)11-14(19(2,3)4)12-16(17)37-38(35,36)24(32,33)22(27,28)21(25,26)23(29,30)31/h8-12H,1-7H3.
What are the key properties of [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 579.53 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 11124706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).