[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate

C11H12FNO3S — CID 139809836

IUPAC[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1CCCc2cc(F)ccc21
InChIInChI=1S/C11H12FNO3S/c1-17(14,15)16-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h5-7H,2-4H2,1H3
InChIKeyALJZTUYLLIULLR-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.84
Rot. Bonds2

About [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate

[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate (PubChem CID 139809836) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate
PubChem CID139809836
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1CCCc2cc(F)ccc21
InChIInChI=1S/C11H12FNO3S/c1-17(14,15)16-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h5-7H,2-4H2,1H3
InChIKeyALJZTUYLLIULLR-UHFFFAOYSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.84
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 [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate?
The IUPAC name of [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate (CID 139809836) is [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate.
What is the SMILES notation for [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate?
The canonical SMILES for [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate is CS(=O)(=O)ON=C1CCCc2cc(F)ccc21.
What is the InChIKey of [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate?
The InChIKey is ALJZTUYLLIULLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-17(14,15)16-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h5-7H,2-4H2,1H3.
What are the key properties of [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate?
[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate has a molecular weight of 257.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] methanesulfonate is sourced from PubChem (CID 139809836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).