CID 134886226

C17H14F3N2O4RuS — CID 134886226

IUPAC—
SMILESN=O.O=S(=O)([O-])C(F)(F)F.[CH]1C=CC=C1.[Ru+2].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C5H5.CHF3O3S.HNO.Ru/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-5-3-1;2-1(3,4)8(5,6)7;1-2;/h1-6,8-9H;1-5H;(H,5,6,7);1H;/q-1;;;;+2/p-1
InChIKeyOCZKHSHDHUPFNY-UHFFFAOYSA-M
MW500.44 g/mol
LogP4.25
Rot. Bonds1

About CID 134886226

CID 134886226 (PubChem CID 134886226) has the molecular formula C17H14F3N2O4RuS and a molecular weight of 500.44 g/mol.

Molecular Properties

Compound NameCID 134886226
PubChem CID134886226
Molecular FormulaC17H14F3N2O4RuS
Molecular Weight500.44 g/mol
Exact Mass500.97
IUPAC Name—
SMILESN=O.O=S(=O)([O-])C(F)(F)F.[CH]1C=CC=C1.[Ru+2].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C5H5.CHF3O3S.HNO.Ru/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-5-3-1;2-1(3,4)8(5,6)7;1-2;/h1-6,8-9H;1-5H;(H,5,6,7);1H;/q-1;;;;+2/p-1
InChIKeyOCZKHSHDHUPFNY-UHFFFAOYSA-M
XLogP4.25
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134886226?
The IUPAC name of CID 134886226 (CID 134886226) is not available.
What is the SMILES notation for CID 134886226?
The canonical SMILES for CID 134886226 is N=O.O=S(=O)([O-])C(F)(F)F.[CH]1C=CC=C1.[Ru+2].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 134886226?
The InChIKey is OCZKHSHDHUPFNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N.C5H5.CHF3O3S.HNO.Ru/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-5-3-1;2-1(3,4)8(5,6)7;1-2;/h1-6,8-9H;1-5H;(H,5,6,7);1H;/q-1;;;;+2/p-1.
What are the key properties of CID 134886226?
CID 134886226 has a molecular weight of 500.44 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134886226 is sourced from PubChem (CID 134886226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).