magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

C8F18MgO6S2 — CID 2778351

IUPACmagnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESO=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.[Mg+2]
InChIInChI=1S/2C4HF9O3S.Mg/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h2*(H,14,15,16);/q;;+2/p-2
InChIKeyZDCPALMKVBNIOJ-UHFFFAOYSA-L
MW622.48 g/mol
LogP3.53
Rot. Bonds6

About magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (PubChem CID 2778351) has the molecular formula C8F18MgO6S2 and a molecular weight of 622.48 g/mol. Its IUPAC name is magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

Molecular Properties

Compound Namemagnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
PubChem CID2778351
Molecular FormulaC8F18MgO6S2
Molecular Weight622.48 g/mol
Exact Mass621.87
IUPAC Namemagnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESO=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.[Mg+2]
InChIInChI=1S/2C4HF9O3S.Mg/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h2*(H,14,15,16);/q;;+2/p-2
InChIKeyZDCPALMKVBNIOJ-UHFFFAOYSA-L
XLogP3.53
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The IUPAC name of magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (CID 2778351) is magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).
What is the SMILES notation for magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The canonical SMILES for magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is 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.[Mg+2].
What is the InChIKey of magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The InChIKey is ZDCPALMKVBNIOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4HF9O3S.Mg/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h2*(H,14,15,16);/q;;+2/p-2.
What are the key properties of magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) has a molecular weight of 622.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is sourced from PubChem (CID 2778351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).