tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)

C14H18FeO3S — CID 161014391

IUPACtert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)OS(=O)(=O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H13O3S.C5H5.Fe/c1-9(2,3)12-13(10,11)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;/q2*-1;+2
InChIKeyTXNNKQRAQVEBRW-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)

tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 161014391) has the molecular formula C14H18FeO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Nametert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)
PubChem CID161014391
Molecular FormulaC14H18FeO3S
Molecular Weight322.21 g/mol
Exact Mass322.03
IUPAC Nametert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)OS(=O)(=O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H13O3S.C5H5.Fe/c1-9(2,3)12-13(10,11)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;/q2*-1;+2
InChIKeyTXNNKQRAQVEBRW-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;iron(2+);1-(2-methylbutan-2-yl)cyclopenta-1,3-diene
CID 75059444
cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
CID 160569837
tert-butylphosphane;bis(cyclopenta-1,3-diene);iron(2+)
CID 175965694
tert-butyl naphthalene-1-sulfonate
CID 22062611
tert-butyl 3-methylbenzenesulfonate
CID 22436753
bis(cyclopenta-1,3-diene);4,4-di(cyclopenta-1,3-dien-1-yl)pentan-1-ol;bis(iron(2+))
CID 158839319
cyclopenta-1,3-diene;cyclopenta-1,3-diene-1-carbonyl chloride;iron(2+)
CID 15194402
sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942
N-butylcyclopenta-1,3-dien-1-amine;cyclopenta-1,3-diene;iron(2+)
CID 159037624
1-bromocyclopenta-1,3-diene;cyclopenta-1,3-diene;iron
CID 57369550
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)
CID 172702522

Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+) (CID 161014391) is tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+) is CC(C)(C)OS(=O)(=O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is TXNNKQRAQVEBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O3S.C5H5.Fe/c1-9(2,3)12-13(10,11)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;/q2*-1;+2.
What are the key properties of tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)?
tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 322.21 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 161014391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).