barium(2+);2,5-dichlorobenzenesulfonic acid;hydride

C6H6BaCl2O3S — CID 173437131

IUPACbarium(2+);2,5-dichlorobenzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(Cl)ccc1Cl.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H4Cl2O3S.Ba.2H/c7-4-1-2-5(8)6(3-4)12(9,10)11;;;/h1-3H,(H,9,10,11);;;/q;+2;2*-1
InChIKeyVWEFEEJHSUGGDT-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.08
Rot. Bonds1

About barium(2+);2,5-dichlorobenzenesulfonic acid;hydride

barium(2+);2,5-dichlorobenzenesulfonic acid;hydride (PubChem CID 173437131) has the molecular formula C6H6BaCl2O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is barium(2+);2,5-dichlorobenzenesulfonic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2,5-dichlorobenzenesulfonic acid;hydride
PubChem CID173437131
Molecular FormulaC6H6BaCl2O3S
Molecular Weight366.41 g/mol
Exact Mass365.85
IUPAC Namebarium(2+);2,5-dichlorobenzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(Cl)ccc1Cl.[Ba+2].[H-].[H-]
InChIInChI=1S/C6H4Cl2O3S.Ba.2H/c7-4-1-2-5(8)6(3-4)12(9,10)11;;;/h1-3H,(H,9,10,11);;;/q;+2;2*-1
InChIKeyVWEFEEJHSUGGDT-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 87064436
CID 87064436
sodium;2,4-dichlorobenzenesulfonic acid;hydride
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CID 172733861
CID 172733861
4-chloro-2-chlorosulfonylbenzenesulfonic acid
CID 174481870
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955
2-carbonochloridoyl-5-chlorobenzenesulfonic acid
CID 141290321
2,5-dichlorobenzenesulfonic acid;4-methyl-2,6-diphenylbenzenethiol
CID 173024430
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
potassium;2-chlorobenzenesulfonic acid;hydride
CID 173108093
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261

Frequently Asked Questions

What is the IUPAC name of barium(2+);2,5-dichlorobenzenesulfonic acid;hydride?
The IUPAC name of barium(2+);2,5-dichlorobenzenesulfonic acid;hydride (CID 173437131) is barium(2+);2,5-dichlorobenzenesulfonic acid;hydride.
What is the SMILES notation for barium(2+);2,5-dichlorobenzenesulfonic acid;hydride?
The canonical SMILES for barium(2+);2,5-dichlorobenzenesulfonic acid;hydride is O=S(=O)(O)c1cc(Cl)ccc1Cl.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2,5-dichlorobenzenesulfonic acid;hydride?
The InChIKey is VWEFEEJHSUGGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O3S.Ba.2H/c7-4-1-2-5(8)6(3-4)12(9,10)11;;;/h1-3H,(H,9,10,11);;;/q;+2;2*-1.
What are the key properties of barium(2+);2,5-dichlorobenzenesulfonic acid;hydride?
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride has a molecular weight of 366.41 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2,5-dichlorobenzenesulfonic acid;hydride is sourced from PubChem (CID 173437131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).