bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)

C20H16Ba2O14S2 — CID 140600406

IUPACbis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)
SMILESCc1c(C(=O)[O-])cc(C(=O)[O-])c(C)c1S(=O)(=O)O.Cc1c(C(=O)[O-])cc(C(=O)[O-])c(C)c1S(=O)(=O)O.[Ba+2].[Ba+2]
InChIInChI=1S/2C10H10O7S.2Ba/c2*1-4-6(9(11)12)3-7(10(13)14)5(2)8(4)18(15,16)17;;/h2*3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;;2*+2/p-4
InChIKeyXVYXHDSRVRRIRE-UHFFFAOYSA-J
MW819.12 g/mol
LogP-4.21
Rot. Bonds6

About bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)

bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate) (PubChem CID 140600406) has the molecular formula C20H16Ba2O14S2 and a molecular weight of 819.12 g/mol. Its IUPAC name is bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate).

Molecular Properties

Compound Namebis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)
PubChem CID140600406
Molecular FormulaC20H16Ba2O14S2
Molecular Weight819.12 g/mol
Exact Mass819.81
IUPAC Namebis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)
SMILESCc1c(C(=O)[O-])cc(C(=O)[O-])c(C)c1S(=O)(=O)O.Cc1c(C(=O)[O-])cc(C(=O)[O-])c(C)c1S(=O)(=O)O.[Ba+2].[Ba+2]
InChIInChI=1S/2C10H10O7S.2Ba/c2*1-4-6(9(11)12)3-7(10(13)14)5(2)8(4)18(15,16)17;;/h2*3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;;2*+2/p-4
InChIKeyXVYXHDSRVRRIRE-UHFFFAOYSA-J
XLogP-4.21
TPSA269.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.12
LogP ≤ 5-4.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
CID 172801649
sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
CID 18349951
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
sodium 2,3,4,5-tetramethylbenzoate
CID 139724708
4,6-dioxidobenzene-1,3-dicarboxylate
CID 140752440
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate
CID 141467983
dipotassium;lead(2+);4-sulfophthalate;carbonate
CID 173410108
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
lithium 2,5-dimethylfuran-3-carboxylate
CID 58078185
indium(3+);tris(2,3,5-trimethylbenzoate)
CID 22604763

Frequently Asked Questions

What is the IUPAC name of bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)?
The IUPAC name of bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate) (CID 140600406) is bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate).
What is the SMILES notation for bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)?
The canonical SMILES for bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate) is Cc1c(C(=O)[O-])cc(C(=O)[O-])c(C)c1S(=O)(=O)O.Cc1c(C(=O)[O-])cc(C(=O)[O-])c(C)c1S(=O)(=O)O.[Ba+2].[Ba+2].
What is the InChIKey of bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)?
The InChIKey is XVYXHDSRVRRIRE-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H10O7S.2Ba/c2*1-4-6(9(11)12)3-7(10(13)14)5(2)8(4)18(15,16)17;;/h2*3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);;/q;;2*+2/p-4.
What are the key properties of bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)?
bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate) has a molecular weight of 819.12 g/mol, XLogP of -4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate) is sourced from PubChem (CID 140600406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).