[[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate

C24H14F11NO3S — CID 173151408

IUPAC[[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate
SMILESO=S(=O)(ON=C(c1ccccc1-c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C24H14F11NO3S/c25-15-10-12-16(13-11-15)40(37,38)39-36-19(18-9-5-4-8-17(18)14-6-2-1-3-7-14)21(28,29)23(32,33)24(34,35)22(30,31)20(26)27/h1-13,20H
InChIKeyBNNJGKNODHYNTH-UHFFFAOYSA-N
MW605.43 g/mol
LogP7.41
Rot. Bonds10

About [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate

[[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate (PubChem CID 173151408) has the molecular formula C24H14F11NO3S and a molecular weight of 605.43 g/mol. Its IUPAC name is [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate
PubChem CID173151408
Molecular FormulaC24H14F11NO3S
Molecular Weight605.43 g/mol
Exact Mass605.05
IUPAC Name[[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate
SMILESO=S(=O)(ON=C(c1ccccc1-c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C24H14F11NO3S/c25-15-10-12-16(13-11-15)40(37,38)39-36-19(18-9-5-4-8-17(18)14-6-2-1-3-7-14)21(28,29)23(32,33)24(34,35)22(30,31)20(26)27/h1-13,20H
InChIKeyBNNJGKNODHYNTH-UHFFFAOYSA-N
XLogP7.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.43
LogP ≤ 57.41
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'}

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Frequently Asked Questions

What is the IUPAC name of [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate?
The IUPAC name of [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate (CID 173151408) is [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate.
What is the SMILES notation for [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate?
The canonical SMILES for [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate is O=S(=O)(ON=C(c1ccccc1-c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(F)cc1.
What is the InChIKey of [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate?
The InChIKey is BNNJGKNODHYNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F11NO3S/c25-15-10-12-16(13-11-15)40(37,38)39-36-19(18-9-5-4-8-17(18)14-6-2-1-3-7-14)21(28,29)23(32,33)24(34,35)22(30,31)20(26)27/h1-13,20H.
What are the key properties of [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate?
[[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate has a molecular weight of 605.43 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(2-phenylphenyl)hexylidene]amino] 4-fluorobenzenesulfonate is sourced from PubChem (CID 173151408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).