barium(2+);bis(phenanthrene-2-sulfonate)

C28H18BaO6S2 — CID 86753448

IUPACbarium(2+);bis(phenanthrene-2-sulfonate)
SMILESO=S(=O)([O-])c1ccc2c(ccc3ccccc32)c1.O=S(=O)([O-])c1ccc2c(ccc3ccccc32)c1.[Ba+2]
InChIInChI=1S/2C14H10O3S.Ba/c2*15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14;/h2*1-9H,(H,15,16,17);/q;;+2/p-2
InChIKeyCUTHSFWJKGSDNF-UHFFFAOYSA-L
MW651.91 g/mol
LogP5.41
Rot. Bonds2

About barium(2+);bis(phenanthrene-2-sulfonate)

barium(2+);bis(phenanthrene-2-sulfonate) (PubChem CID 86753448) has the molecular formula C28H18BaO6S2 and a molecular weight of 651.91 g/mol. Its IUPAC name is barium(2+);bis(phenanthrene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(phenanthrene-2-sulfonate)
PubChem CID86753448
Molecular FormulaC28H18BaO6S2
Molecular Weight651.91 g/mol
Exact Mass651.96
IUPAC Namebarium(2+);bis(phenanthrene-2-sulfonate)
SMILESO=S(=O)([O-])c1ccc2c(ccc3ccccc32)c1.O=S(=O)([O-])c1ccc2c(ccc3ccccc32)c1.[Ba+2]
InChIInChI=1S/2C14H10O3S.Ba/c2*15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14;/h2*1-9H,(H,15,16,17);/q;;+2/p-2
InChIKeyCUTHSFWJKGSDNF-UHFFFAOYSA-L
XLogP5.41
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.91
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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(phenanthrene-2-sulfonate)?
The IUPAC name of barium(2+);bis(phenanthrene-2-sulfonate) (CID 86753448) is barium(2+);bis(phenanthrene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(phenanthrene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(phenanthrene-2-sulfonate) is O=S(=O)([O-])c1ccc2c(ccc3ccccc32)c1.O=S(=O)([O-])c1ccc2c(ccc3ccccc32)c1.[Ba+2].
What is the InChIKey of barium(2+);bis(phenanthrene-2-sulfonate)?
The InChIKey is CUTHSFWJKGSDNF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O3S.Ba/c2*15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14;/h2*1-9H,(H,15,16,17);/q;;+2/p-2.
What are the key properties of barium(2+);bis(phenanthrene-2-sulfonate)?
barium(2+);bis(phenanthrene-2-sulfonate) has a molecular weight of 651.91 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(phenanthrene-2-sulfonate) is sourced from PubChem (CID 86753448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).