carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)

C13H18FeO4S+4 — CID 172991247

IUPACcarbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)
SMILESCC(C)(C)CCS(=O)[O-].[C-]#[O+].[C-]#[O+].[Fe+6].c1cc[cH-]c1
InChIInChI=1S/C6H14O2S.C5H5.2CO.Fe/c1-6(2,3)4-5-9(7)8;1-2-4-5-3-1;2*1-2;/h4-5H2,1-3H3,(H,7,8);1-5H;;;/q;-1;;;+6/p-1
InChIKeyWFVIYMNNRBNVCN-UHFFFAOYSA-M
MW326.20 g/mol
LogP2.63
Rot. Bonds2

About carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)

carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+) (PubChem CID 172991247) has the molecular formula C13H18FeO4S+4 and a molecular weight of 326.20 g/mol. Its IUPAC name is carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+).

Molecular Properties

Compound Namecarbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)
PubChem CID172991247
Molecular FormulaC13H18FeO4S+4
Molecular Weight326.20 g/mol
Exact Mass326.03
IUPAC Namecarbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)
SMILESCC(C)(C)CCS(=O)[O-].[C-]#[O+].[C-]#[O+].[Fe+6].c1cc[cH-]c1
InChIInChI=1S/C6H14O2S.C5H5.2CO.Fe/c1-6(2,3)4-5-9(7)8;1-2-4-5-3-1;2*1-2;/h4-5H2,1-3H3,(H,7,8);1-5H;;;/q;-1;;;+6/p-1
InChIKeyWFVIYMNNRBNVCN-UHFFFAOYSA-M
XLogP2.63
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.63
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)?
The IUPAC name of carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+) (CID 172991247) is carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+).
What is the SMILES notation for carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)?
The canonical SMILES for carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+) is CC(C)(C)CCS(=O)[O-].[C-]#[O+].[C-]#[O+].[Fe+6].c1cc[cH-]c1.
What is the InChIKey of carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)?
The InChIKey is WFVIYMNNRBNVCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O2S.C5H5.2CO.Fe/c1-6(2,3)4-5-9(7)8;1-2-4-5-3-1;2*1-2;/h4-5H2,1-3H3,(H,7,8);1-5H;;;/q;-1;;;+6/p-1.
What are the key properties of carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+)?
carbon monoxide;cyclopenta-1,3-diene;3,3-dimethylbutane-1-sulfinate;iron(6+) has a molecular weight of 326.20 g/mol, XLogP of 2.63, 2 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;3,3-dimethylbutane-1-sulfinate;iron(6+) is sourced from PubChem (CID 172991247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).