iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane

C12H8F18FeO6S3 — CID 158711994

IUPACiron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane
SMILESC1CCSC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Fe+2]
InChIInChI=1S/2C4HF9O3S.C4H8S.Fe/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-4-5-3-1;/h2*(H,14,15,16);1-4H2;/q;;;+2/p-2
InChIKeyIIVNWXDDODVXHK-UHFFFAOYSA-L
MW742.20 g/mol
LogP5.43
Rot. Bonds6

About iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane

iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane (PubChem CID 158711994) has the molecular formula C12H8F18FeO6S3 and a molecular weight of 742.20 g/mol. Its IUPAC name is iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane.

Molecular Properties

Compound Nameiron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane
PubChem CID158711994
Molecular FormulaC12H8F18FeO6S3
Molecular Weight742.20 g/mol
Exact Mass741.85
IUPAC Nameiron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane
SMILESC1CCSC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Fe+2]
InChIInChI=1S/2C4HF9O3S.C4H8S.Fe/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-4-5-3-1;/h2*(H,14,15,16);1-4H2;/q;;;+2/p-2
InChIKeyIIVNWXDDODVXHK-UHFFFAOYSA-L
XLogP5.43
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.20
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;thiolan-1-ium
CID 22235141
1,1,2,2-Tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate
CID 58616416
2,2,4,4-Tetrafluorothiolane 1,1-dioxide
CID 66730011
2,3,3,5-Tetrafluorothiolane 1,1-dioxide
CID 66730189
3-Fluoro-3-(trifluoromethylsulfonyl)thiolane 1,1-dioxide
CID 71111716
1,1,1-Trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
2,3,3,4-Tetrafluorothiolane 1,1-dioxide
CID 87128283
2,2,3,4-Tetrafluorothiolane 1,1-dioxide
CID 87128449
2,3,4,4-Tetrafluorothiolane 1,1-dioxide
CID 87128652
2,2,3,3-Tetrafluorothiolane 1,1-dioxide
CID 87128829
2,2,3,3-Tetrafluoro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)thiolane 1,1-dioxide
CID 87527597
1,1,1,4-Tetrafluoro-4-(1,4,4,4-tetrafluorobutylsulfonyl)butane
CID 87624625

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane?
The IUPAC name of iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane (CID 158711994) is iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane.
What is the SMILES notation for iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane?
The canonical SMILES for iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane is C1CCSC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane?
The InChIKey is IIVNWXDDODVXHK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4HF9O3S.C4H8S.Fe/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-4-5-3-1;/h2*(H,14,15,16);1-4H2;/q;;;+2/p-2.
What are the key properties of iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane?
iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane has a molecular weight of 742.20 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);thiolane is sourced from PubChem (CID 158711994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).