[[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate

C15H9F14NO3S — CID 58747506

IUPAC[[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate
SMILESCc1ccc(C(=NOS(=O)(=O)C(F)(F)F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C15H9F14NO3S/c1-6-2-4-7(5-3-6)8(30-33-34(31,32)15(27,28)29)9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17)18/h2-5,9-10H,1H3
InChIKeyXIWJHQKVQQNQBM-UHFFFAOYSA-N
MW549.28 g/mol
LogP5.71
Rot. Bonds9

About [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate

[[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate (PubChem CID 58747506) has the molecular formula C15H9F14NO3S and a molecular weight of 549.28 g/mol. Its IUPAC name is [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate
PubChem CID58747506
Molecular FormulaC15H9F14NO3S
Molecular Weight549.28 g/mol
Exact Mass549.01
IUPAC Name[[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate
SMILESCc1ccc(C(=NOS(=O)(=O)C(F)(F)F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C15H9F14NO3S/c1-6-2-4-7(5-3-6)8(30-33-34(31,32)15(27,28)29)9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17)18/h2-5,9-10H,1H3
InChIKeyXIWJHQKVQQNQBM-UHFFFAOYSA-N
XLogP5.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.28
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate (CID 58747506) is [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate is Cc1ccc(C(=NOS(=O)(=O)C(F)(F)F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1.
What is the InChIKey of [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate?
The InChIKey is XIWJHQKVQQNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F14NO3S/c1-6-2-4-7(5-3-6)8(30-33-34(31,32)15(27,28)29)9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17)18/h2-5,9-10H,1H3.
What are the key properties of [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate?
[[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate has a molecular weight of 549.28 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,3,3,4,4,5,5,6,6,7,7-undecafluoro-1-(4-methylphenyl)heptylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 58747506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).