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

C26H23F2NO3S — CID 175265094

IUPAC[(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C(CF)c1cccc2ccccc12)C(CF)c1cccc2ccccc12
InChIInChI=1S/C26H23F2NO3S/c1-33(30,31)32-29-26(24(16-27)22-14-6-10-18-8-2-4-12-20(18)22)25(17-28)23-15-7-11-19-9-3-5-13-21(19)23/h2-15,24-25H,16-17H2,1H3
InChIKeyDCKITFSAWRJOTQ-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.13
Rot. Bonds8

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

[(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate (PubChem CID 175265094) has the molecular formula C26H23F2NO3S and a molecular weight of 467.54 g/mol. Its IUPAC name is [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
PubChem CID175265094
Molecular FormulaC26H23F2NO3S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name[(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(C(CF)c1cccc2ccccc12)C(CF)c1cccc2ccccc12
InChIInChI=1S/C26H23F2NO3S/c1-33(30,31)32-29-26(24(16-27)22-14-6-10-18-8-2-4-12-20(18)22)25(17-28)23-15-7-11-19-9-3-5-13-21(19)23/h2-15,24-25H,16-17H2,1H3
InChIKeyDCKITFSAWRJOTQ-UHFFFAOYSA-N
XLogP6.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.13
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 [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
The IUPAC name of [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate (CID 175265094) is [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate.
What is the SMILES notation for [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
The canonical SMILES for [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate is CS(=O)(=O)ON=C(C(CF)c1cccc2ccccc12)C(CF)c1cccc2ccccc12.
What is the InChIKey of [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
The InChIKey is DCKITFSAWRJOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO3S/c1-33(30,31)32-29-26(24(16-27)22-14-6-10-18-8-2-4-12-20(18)22)25(17-28)23-15-7-11-19-9-3-5-13-21(19)23/h2-15,24-25H,16-17H2,1H3.
What are the key properties of [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate?
[(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate has a molecular weight of 467.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,5-difluoro-2,4-dinaphthalen-1-ylpentan-3-ylidene)amino] methanesulfonate is sourced from PubChem (CID 175265094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).