barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate

C26H22BaN2O9S2 — CID 2749173

IUPACbarium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
SMILESO.O=C(Nc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.O=C(Nc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Ba+2]
InChIInChI=1S/2C13H11NO4S.Ba.H2O/c2*15-13(14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)19(16,17)18;;/h2*1-9H,(H,14,15)(H,16,17,18);;1H2/q;;+2;/p-2
InChIKeyUZMHQEJHOGRRHH-UHFFFAOYSA-L
MW707.93 g/mol
LogP2.48
Rot. Bonds6

About barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate

barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate (PubChem CID 2749173) has the molecular formula C26H22BaN2O9S2 and a molecular weight of 707.93 g/mol. Its IUPAC name is barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate.

Molecular Properties

Compound Namebarium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
PubChem CID2749173
Molecular FormulaC26H22BaN2O9S2
Molecular Weight707.93 g/mol
Exact Mass707.98
IUPAC Namebarium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
SMILESO.O=C(Nc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.O=C(Nc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Ba+2]
InChIInChI=1S/2C13H11NO4S.Ba.H2O/c2*15-13(14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)19(16,17)18;;/h2*1-9H,(H,14,15)(H,16,17,18);;1H2/q;;+2;/p-2
InChIKeyUZMHQEJHOGRRHH-UHFFFAOYSA-L
XLogP2.48
TPSA204.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.93
LogP ≤ 52.48
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

lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate
CID 20769669
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
3-(benzenesulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 171989498
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
3-[(3-sulfamoylbenzoyl)amino]benzoic acid
CID 834338
3-[benzyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 109064666
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975
3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
CID 23904598
3-methylsulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 7565696
3-[(2,5-dimethylphenyl)sulfamoyl]-N-phenylbenzamide
CID 109065673
N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
CID 58602789
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate?
The IUPAC name of barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate (CID 2749173) is barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate.
What is the SMILES notation for barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate?
The canonical SMILES for barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate is O.O=C(Nc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.O=C(Nc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.[Ba+2].
What is the InChIKey of barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate?
The InChIKey is UZMHQEJHOGRRHH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H11NO4S.Ba.H2O/c2*15-13(14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)19(16,17)18;;/h2*1-9H,(H,14,15)(H,16,17,18);;1H2/q;;+2;/p-2.
What are the key properties of barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate?
barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate has a molecular weight of 707.93 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate is sourced from PubChem (CID 2749173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).