[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate

C17H9F10NO3S — CID 87091967

IUPAC[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccc(-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H9F10NO3S/c18-14(19,15(20,21)16(22,23)24)13(28-31-32(29,30)17(25,26)27)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyAKLKANPYZUGCQY-UHFFFAOYSA-N
MW497.31 g/mol
LogP5.76
Rot. Bonds6

About [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate

[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate (PubChem CID 87091967) has the molecular formula C17H9F10NO3S and a molecular weight of 497.31 g/mol. Its IUPAC name is [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate
PubChem CID87091967
Molecular FormulaC17H9F10NO3S
Molecular Weight497.31 g/mol
Exact Mass497.01
IUPAC Name[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccc(-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H9F10NO3S/c18-14(19,15(20,21)16(22,23)24)13(28-31-32(29,30)17(25,26)27)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyAKLKANPYZUGCQY-UHFFFAOYSA-N
XLogP5.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 55.76
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 [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate (CID 87091967) is [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate is O=S(=O)(ON=C(c1ccc(-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate?
The InChIKey is AKLKANPYZUGCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F10NO3S/c18-14(19,15(20,21)16(22,23)24)13(28-31-32(29,30)17(25,26)27)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H.
What are the key properties of [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate?
[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate has a molecular weight of 497.31 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,3,3,4,4,4-heptafluoro-1-(4-phenylphenyl)butylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 87091967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).