2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron

C17H22FeO4S-6 — CID 4552866

IUPAC2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron
SMILESCCCCC(CCCC)CS(=O)[O-].[C-]#[O+].[C-]#[O+].[Fe].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C10H22O2S.C5H.2CO.Fe/c1-3-5-7-10(8-6-4-2)9-13(11)12;1-2-4-5-3-1;2*1-2;/h10H,3-9H2,1-2H3,(H,11,12);1H;;;/q;-5;;;/p-1
InChIKeyXSPDYVGWEQRMKC-UHFFFAOYSA-M
MW378.27 g/mol
LogP3.39
Rot. Bonds8

About 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron

2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron (PubChem CID 4552866) has the molecular formula C17H22FeO4S-6 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron.

Molecular Properties

Compound Name2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron
PubChem CID4552866
Molecular FormulaC17H22FeO4S-6
Molecular Weight378.27 g/mol
Exact Mass378.06
IUPAC Name2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron
SMILESCCCCC(CCCC)CS(=O)[O-].[C-]#[O+].[C-]#[O+].[Fe].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C10H22O2S.C5H.2CO.Fe/c1-3-5-7-10(8-6-4-2)9-13(11)12;1-2-4-5-3-1;2*1-2;/h10H,3-9H2,1-2H3,(H,11,12);1H;;;/q;-5;;;/p-1
InChIKeyXSPDYVGWEQRMKC-UHFFFAOYSA-M
XLogP3.39
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.39
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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Related Compounds

carbon monoxide;cyclopenta-1,3-diene;methanesulfinate;molybdenum;tributylphosphanium
CID 6387305
2-methylhexane-1-sulfinate
CID 57056486
2-methylicosane-1-sulfinate
CID 130296320
cyclopenta-1,3-diene;tris(propan-1-olate);titanium(4+)
CID 131697939
potassium 2-ethylhexyl sulfite
CID 174977915
2-ethylhexyl sulfite;λ2-plumbane
CID 174562769
bis(bis(2-ethylhexyl)phosphinate);chromium(2+)
CID 18626793
sodium;2-ethylhexyl sulfite;hydride
CID 174362905
2-ethylhexane-1,1-disulfinate
CID 174747144
1-chloropentyl sulfite
CID 174423721
16-butylhentriacontane
CID 91509035
lithium;octane;sulfite
CID 122668940

Frequently Asked Questions

What is the IUPAC name of 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron?
The IUPAC name of 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron (CID 4552866) is 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron.
What is the SMILES notation for 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron?
The canonical SMILES for 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron is CCCCC(CCCC)CS(=O)[O-].[C-]#[O+].[C-]#[O+].[Fe].[c-]1[c-][c-][cH-][c-]1.
What is the InChIKey of 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron?
The InChIKey is XSPDYVGWEQRMKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O2S.C5H.2CO.Fe/c1-3-5-7-10(8-6-4-2)9-13(11)12;1-2-4-5-3-1;2*1-2;/h10H,3-9H2,1-2H3,(H,11,12);1H;;;/q;-5;;;/p-1.
What are the key properties of 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron?
2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron has a molecular weight of 378.27 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexane-1-sulfinate;carbon monoxide;cyclopenta-1,3-diene;iron is sourced from PubChem (CID 4552866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).