methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone

C10H16F3N3O5S — CID 118524699

IUPACmethanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone
SMILESCON=C1CNCC12CN(C(=O)C(F)(F)F)C2.CS(=O)(=O)O
InChIInChI=1S/C9H12F3N3O2.CH4O3S/c1-17-14-6-2-13-3-8(6)4-15(5-8)7(16)9(10,11)12;1-5(2,3)4/h13H,2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyDFJILJPEHFSJGJ-UHFFFAOYSA-N
MW347.32 g/mol
LogP-0.51
Rot. Bonds1

About methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone

methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone (PubChem CID 118524699) has the molecular formula C10H16F3N3O5S and a molecular weight of 347.32 g/mol. Its IUPAC name is methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone.

Molecular Properties

Compound Namemethanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone
PubChem CID118524699
Molecular FormulaC10H16F3N3O5S
Molecular Weight347.32 g/mol
Exact Mass347.08
IUPAC Namemethanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone
SMILESCON=C1CNCC12CN(C(=O)C(F)(F)F)C2.CS(=O)(=O)O
InChIInChI=1S/C9H12F3N3O2.CH4O3S/c1-17-14-6-2-13-3-8(6)4-15(5-8)7(16)9(10,11)12;1-5(2,3)4/h13H,2-5H2,1H3;1H3,(H,2,3,4)
InChIKeyDFJILJPEHFSJGJ-UHFFFAOYSA-N
XLogP-0.51
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The IUPAC name of methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone (CID 118524699) is methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone.
What is the SMILES notation for methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The canonical SMILES for methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone is CON=C1CNCC12CN(C(=O)C(F)(F)F)C2.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The InChIKey is DFJILJPEHFSJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2.CH4O3S/c1-17-14-6-2-13-3-8(6)4-15(5-8)7(16)9(10,11)12;1-5(2,3)4/h13H,2-5H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone?
methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone has a molecular weight of 347.32 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2,2,2-trifluoro-1-(5-methoxyimino-2,7-diazaspiro[3.4]octan-2-yl)ethanone is sourced from PubChem (CID 118524699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).