carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium

C26H22FeO3PS+ — CID 54693491

IUPACcarbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium
SMILESCCS(=O)[O-].[C-]#[O+].[Fe+6].[c-]1[c-][c-][cH-][c-]1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H.C2H6O2S.CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2-5(3)4;1-2;/h1-15H;1H;2H2,1H3,(H,3,4);;/q;-5;;;+6
InChIKeyASKRFVIQLTZLRS-UHFFFAOYSA-N
MW501.35 g/mol
LogP3.63
Rot. Bonds4

About carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium

carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium (PubChem CID 54693491) has the molecular formula C26H22FeO3PS+ and a molecular weight of 501.35 g/mol. Its IUPAC name is carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium.

Molecular Properties

Compound Namecarbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium
PubChem CID54693491
Molecular FormulaC26H22FeO3PS+
Molecular Weight501.35 g/mol
Exact Mass501.04
IUPAC Namecarbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium
SMILESCCS(=O)[O-].[C-]#[O+].[Fe+6].[c-]1[c-][c-][cH-][c-]1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H.C2H6O2S.CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2-5(3)4;1-2;/h1-15H;1H;2H2,1H3,(H,3,4);;/q;-5;;;+6
InChIKeyASKRFVIQLTZLRS-UHFFFAOYSA-N
XLogP3.63
TPSA60.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium?
The IUPAC name of carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium (CID 54693491) is carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium.
What is the SMILES notation for carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium?
The canonical SMILES for carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium is CCS(=O)[O-].[C-]#[O+].[Fe+6].[c-]1[c-][c-][cH-][c-]1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium?
The InChIKey is ASKRFVIQLTZLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H.C2H6O2S.CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-2-5(3)4;1-2;/h1-15H;1H;2H2,1H3,(H,3,4);;/q;-5;;;+6.
What are the key properties of carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium?
carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium has a molecular weight of 501.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cyclopenta-1,3-diene;ethanesulfinate;iron(6+);triphenylphosphanium is sourced from PubChem (CID 54693491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).