barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)

C16H8BaF26O6S2 — CID 138395980

IUPACbarium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)
SMILESO=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ba+2]
InChIInChI=1S/2C8H5F13O3S.Ba/c2*9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h2*1-2H2,(H,22,23,24);/q;;+2/p-2
InChIKeyLSLFIFGVAIGMMD-UHFFFAOYSA-L
MW991.64 g/mol
LogP6.94
Rot. Bonds14

About barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)

barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate) (PubChem CID 138395980) has the molecular formula C16H8BaF26O6S2 and a molecular weight of 991.64 g/mol. Its IUPAC name is barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)
PubChem CID138395980
Molecular FormulaC16H8BaF26O6S2
Molecular Weight991.64 g/mol
Exact Mass991.84
IUPAC Namebarium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)
SMILESO=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ba+2]
InChIInChI=1S/2C8H5F13O3S.Ba/c2*9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h2*1-2H2,(H,22,23,24);/q;;+2/p-2
InChIKeyLSLFIFGVAIGMMD-UHFFFAOYSA-L
XLogP6.94
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.64
LogP ≤ 56.94
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 barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)?
The IUPAC name of barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate) (CID 138395980) is barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate).
What is the SMILES notation for barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)?
The canonical SMILES for barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate) is O=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ba+2].
What is the InChIKey of barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)?
The InChIKey is LSLFIFGVAIGMMD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H5F13O3S.Ba/c2*9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h2*1-2H2,(H,22,23,24);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate)?
barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate) has a molecular weight of 991.64 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate) is sourced from PubChem (CID 138395980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).