[(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate

C26H19F6NO3S — CID 174902480

IUPAC[(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C(c1cccc2ccccc12)C(F)(F)F)C(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C26H19F6NO3S/c1-37(34,35)36-33-24(22(25(27,28)29)20-14-6-10-16-8-2-4-12-18(16)20)23(26(30,31)32)21-15-7-11-17-9-3-5-13-19(17)21/h2-15,22-23H,1H3
InChIKeyVSBMMDNJDYLUIK-UHFFFAOYSA-N
MW539.50 g/mol
LogP7.32
Rot. Bonds6

About [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate

[(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate (PubChem CID 174902480) has the molecular formula C26H19F6NO3S and a molecular weight of 539.50 g/mol. Its IUPAC name is [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
PubChem CID174902480
Molecular FormulaC26H19F6NO3S
Molecular Weight539.50 g/mol
Exact Mass539.10
IUPAC Name[(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C(c1cccc2ccccc12)C(F)(F)F)C(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C26H19F6NO3S/c1-37(34,35)36-33-24(22(25(27,28)29)20-14-6-10-16-8-2-4-12-18(16)20)23(26(30,31)32)21-15-7-11-17-9-3-5-13-19(17)21/h2-15,22-23H,1H3
InChIKeyVSBMMDNJDYLUIK-UHFFFAOYSA-N
XLogP7.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 57.32
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
The IUPAC name of [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate (CID 174902480) is [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate.
What is the SMILES notation for [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
The canonical SMILES for [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate is CS(=O)(=O)ON=C(C(c1cccc2ccccc12)C(F)(F)F)C(c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
The InChIKey is VSBMMDNJDYLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6NO3S/c1-37(34,35)36-33-24(22(25(27,28)29)20-14-6-10-16-8-2-4-12-18(16)20)23(26(30,31)32)21-15-7-11-17-9-3-5-13-19(17)21/h2-15,22-23H,1H3.
What are the key properties of [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
[(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate has a molecular weight of 539.50 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1,1,5,5,5-hexafluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate is sourced from PubChem (CID 174902480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).