barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)

C12BaF10O6S2 — CID 22251536

IUPACbarium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.[Ba+2]
InChIInChI=1S/2C6HF5O3S.Ba/c2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;/h2*(H,12,13,14);/q;;+2/p-2
InChIKeyBLLYNRVBNWQNNM-UHFFFAOYSA-L
MW631.57 g/mol
LogP2.19
Rot. Bonds2

About barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)

barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate) (PubChem CID 22251536) has the molecular formula C12BaF10O6S2 and a molecular weight of 631.57 g/mol. Its IUPAC name is barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)
PubChem CID22251536
Molecular FormulaC12BaF10O6S2
Molecular Weight631.57 g/mol
Exact Mass631.80
IUPAC Namebarium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)
SMILESO=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.[Ba+2]
InChIInChI=1S/2C6HF5O3S.Ba/c2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;/h2*(H,12,13,14);/q;;+2/p-2
InChIKeyBLLYNRVBNWQNNM-UHFFFAOYSA-L
XLogP2.19
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.57
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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(2,3,4,5,6-pentafluorobenzenesulfonate)?
The IUPAC name of barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate) (CID 22251536) is barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate).
What is the SMILES notation for barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)?
The canonical SMILES for barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate) is O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.[Ba+2].
What is the InChIKey of barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)?
The InChIKey is BLLYNRVBNWQNNM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6HF5O3S.Ba/c2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;/h2*(H,12,13,14);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate)?
barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate) has a molecular weight of 631.57 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2,3,4,5,6-pentafluorobenzenesulfonate) is sourced from PubChem (CID 22251536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).