barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)

C12H6BaCl4O8S2 — CID 139842253

IUPACbarium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
SMILESO=S(=O)([O-])c1cc(Cl)cc(Cl)c1O.O=S(=O)([O-])c1cc(Cl)cc(Cl)c1O.[Ba+2]
InChIInChI=1S/2C6H4Cl2O4S.Ba/c2*7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h2*1-2,9H,(H,10,11,12);/q;;+2/p-2
InChIKeyLKEMVYSXYXYMSX-UHFFFAOYSA-L
MW621.45 g/mol
LogP2.83
Rot. Bonds2

About barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)

barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate) (PubChem CID 139842253) has the molecular formula C12H6BaCl4O8S2 and a molecular weight of 621.45 g/mol. Its IUPAC name is barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
PubChem CID139842253
Molecular FormulaC12H6BaCl4O8S2
Molecular Weight621.45 g/mol
Exact Mass619.73
IUPAC Namebarium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
SMILESO=S(=O)([O-])c1cc(Cl)cc(Cl)c1O.O=S(=O)([O-])c1cc(Cl)cc(Cl)c1O.[Ba+2]
InChIInChI=1S/2C6H4Cl2O4S.Ba/c2*7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h2*1-2,9H,(H,10,11,12);/q;;+2/p-2
InChIKeyLKEMVYSXYXYMSX-UHFFFAOYSA-L
XLogP2.83
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
bis(5-chloro-2-hydroxybenzene-1,3-disulfonate);bis(lead(2+));bis(4-pyridin-4-ylpyridine);tetrahydrate
CID 139203313
3,5-dichloro-N-(4-chlorophenyl)-2-hydroxy-N-methylbenzenesulfonamide
CID 4985281
disodium;2,5-dihydroxybenzene-1,3-disulfonate
CID 3022572
lithium 2-amino-5-chloro-3-methylbenzenesulfonate
CID 101303751
3,5-dichloro-2-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide
CID 22763232
2,4-dichloro-6-[(3-chloro-5-methylphenyl)methylsulfonyl]phenol
CID 159246724
3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
2,4-dichloro-6-(4-ethylpiperazin-1-yl)sulfonylphenol
CID 4912877
2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)phenol;ethane
CID 145310067
3,5,7-trichloro-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 101110060
sodium 2,4,5-trichlorobenzenesulfonate
CID 23673597

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)?
The IUPAC name of barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate) (CID 139842253) is barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate).
What is the SMILES notation for barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)?
The canonical SMILES for barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate) is O=S(=O)([O-])c1cc(Cl)cc(Cl)c1O.O=S(=O)([O-])c1cc(Cl)cc(Cl)c1O.[Ba+2].
What is the InChIKey of barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)?
The InChIKey is LKEMVYSXYXYMSX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H4Cl2O4S.Ba/c2*7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h2*1-2,9H,(H,10,11,12);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)?
barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate) has a molecular weight of 621.45 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate) is sourced from PubChem (CID 139842253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).