barium(2+);bis(4-bromobenzenesulfonate)

C12H8BaBr2O6S2 — CID 139842323

IUPACbarium(2+);bis(4-bromobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(Br)cc1.O=S(=O)([O-])c1ccc(Br)cc1.[Ba+2]
InChIInChI=1S/2C6H5BrO3S.Ba/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4H,(H,8,9,10);/q;;+2/p-2
InChIKeyUOUPIPNZFFIATA-UHFFFAOYSA-L
MW609.46 g/mol
LogP2.33
Rot. Bonds2

About barium(2+);bis(4-bromobenzenesulfonate)

barium(2+);bis(4-bromobenzenesulfonate) (PubChem CID 139842323) has the molecular formula C12H8BaBr2O6S2 and a molecular weight of 609.46 g/mol. Its IUPAC name is barium(2+);bis(4-bromobenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(4-bromobenzenesulfonate)
PubChem CID139842323
Molecular FormulaC12H8BaBr2O6S2
Molecular Weight609.46 g/mol
Exact Mass607.72
IUPAC Namebarium(2+);bis(4-bromobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(Br)cc1.O=S(=O)([O-])c1ccc(Br)cc1.[Ba+2]
InChIInChI=1S/2C6H5BrO3S.Ba/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4H,(H,8,9,10);/q;;+2/p-2
InChIKeyUOUPIPNZFFIATA-UHFFFAOYSA-L
XLogP2.33
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.46
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(diaminomethylideneazanium);1,4-dibromobenzene;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 139120474
4-bromobenzenesulfonyl chloride
CID 174561770
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
barium(2+);bis(3,4-dibromobenzenesulfonate)
CID 139842157
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
lithium 3-bromobenzenesulfonate
CID 139842272
4-bromobenzenesulfonic acid;indigane
CID 173230394
aluminum;benzene;benzenesulfonate
CID 174875104
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-bromobenzenesulfonate)?
The IUPAC name of barium(2+);bis(4-bromobenzenesulfonate) (CID 139842323) is barium(2+);bis(4-bromobenzenesulfonate).
What is the SMILES notation for barium(2+);bis(4-bromobenzenesulfonate)?
The canonical SMILES for barium(2+);bis(4-bromobenzenesulfonate) is O=S(=O)([O-])c1ccc(Br)cc1.O=S(=O)([O-])c1ccc(Br)cc1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-bromobenzenesulfonate)?
The InChIKey is UOUPIPNZFFIATA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5BrO3S.Ba/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4H,(H,8,9,10);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-bromobenzenesulfonate)?
barium(2+);bis(4-bromobenzenesulfonate) has a molecular weight of 609.46 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-bromobenzenesulfonate) is sourced from PubChem (CID 139842323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).