barium(2+);bis(3,4-dibromobenzenesulfonate)

C12H6BaBr4O6S2 — CID 139842157

IUPACbarium(2+);bis(3,4-dibromobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(Br)c(Br)c1.O=S(=O)([O-])c1ccc(Br)c(Br)c1.[Ba+2]
InChIInChI=1S/2C6H4Br2O3S.Ba/c2*7-5-2-1-4(3-6(5)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2
InChIKeyDLELDTDOEGNHQQ-UHFFFAOYSA-L
MW767.25 g/mol
LogP3.85
Rot. Bonds2

About barium(2+);bis(3,4-dibromobenzenesulfonate)

barium(2+);bis(3,4-dibromobenzenesulfonate) (PubChem CID 139842157) has the molecular formula C12H6BaBr4O6S2 and a molecular weight of 767.25 g/mol. Its IUPAC name is barium(2+);bis(3,4-dibromobenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,4-dibromobenzenesulfonate)
PubChem CID139842157
Molecular FormulaC12H6BaBr4O6S2
Molecular Weight767.25 g/mol
Exact Mass763.54
IUPAC Namebarium(2+);bis(3,4-dibromobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(Br)c(Br)c1.O=S(=O)([O-])c1ccc(Br)c(Br)c1.[Ba+2]
InChIInChI=1S/2C6H4Br2O3S.Ba/c2*7-5-2-1-4(3-6(5)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2
InChIKeyDLELDTDOEGNHQQ-UHFFFAOYSA-L
XLogP3.85
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.25
LogP ≤ 53.85
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

potassium 3,4-dibromobenzenesulfonate
CID 139842221
calcium bis(3,4-dibromobenzenesulfonate)
CID 139842309
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
lithium 3-bromobenzenesulfonate
CID 139842272
3,5-dibromo-4-nitrosobenzenesulfonate
CID 3272370
2,5-dibromobenzenesulfonate
CID 5251665
2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate
CID 11667659
disodium;2-bromo-5-(4-bromo-3-sulfonatophenyl)benzenesulfonate
CID 19803159
9,10-dioxoanthracene-2,7-disulfonate
CID 3731589
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,4-dibromobenzenesulfonate)?
The IUPAC name of barium(2+);bis(3,4-dibromobenzenesulfonate) (CID 139842157) is barium(2+);bis(3,4-dibromobenzenesulfonate).
What is the SMILES notation for barium(2+);bis(3,4-dibromobenzenesulfonate)?
The canonical SMILES for barium(2+);bis(3,4-dibromobenzenesulfonate) is O=S(=O)([O-])c1ccc(Br)c(Br)c1.O=S(=O)([O-])c1ccc(Br)c(Br)c1.[Ba+2].
What is the InChIKey of barium(2+);bis(3,4-dibromobenzenesulfonate)?
The InChIKey is DLELDTDOEGNHQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H4Br2O3S.Ba/c2*7-5-2-1-4(3-6(5)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,4-dibromobenzenesulfonate)?
barium(2+);bis(3,4-dibromobenzenesulfonate) has a molecular weight of 767.25 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3,4-dibromobenzenesulfonate) is sourced from PubChem (CID 139842157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).