tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride

C10H18Ba4O7S — CID 173010443

IUPACtetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C10H10O7S.4Ba.8H/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;;;;;;;;;;;;/h3-5H,1-2H3,(H,13,14,15);;;;;;;;;;;;/q;4*+2;8*-1
InChIKeyYJCASWDCFCSSCG-UHFFFAOYSA-N
MW831.63 g/mol
LogP-0.12
Rot. Bonds3

About tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride

tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 173010443) has the molecular formula C10H18Ba4O7S and a molecular weight of 831.63 g/mol. Its IUPAC name is tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Nametetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
PubChem CID173010443
Molecular FormulaC10H18Ba4O7S
Molecular Weight831.63 g/mol
Exact Mass833.70
IUPAC Nametetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C10H10O7S.4Ba.8H/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;;;;;;;;;;;;/h3-5H,1-2H3,(H,13,14,15);;;;;;;;;;;;/q;4*+2;8*-1
InChIKeyYJCASWDCFCSSCG-UHFFFAOYSA-N
XLogP-0.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500831.63
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173227469
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
CID 59993868
CID 57489105
CID 57489105
lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
CID 174447252
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
CID 87592995
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid
CID 21429819
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923

Frequently Asked Questions

What is the IUPAC name of tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride (CID 173010443) is tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is YJCASWDCFCSSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.4Ba.8H/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;;;;;;;;;;;;/h3-5H,1-2H3,(H,13,14,15);;;;;;;;;;;;/q;4*+2;8*-1.
What are the key properties of tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride?
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 831.63 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173010443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).