trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate

C9H5Na3O7S — CID 173054160

IUPACtrisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
SMILESCc1cc(C(=O)[O-])cc(C(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H8O7S.3Na/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17(14,15)16;;;/h2-3H,1H3,(H,10,11)(H,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyXFFONLWGRCVJSI-UHFFFAOYSA-K
MW326.17 g/mol
LogP-11.36
Rot. Bonds3

About trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate

trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate (PubChem CID 173054160) has the molecular formula C9H5Na3O7S and a molecular weight of 326.17 g/mol. Its IUPAC name is trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Nametrisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
PubChem CID173054160
Molecular FormulaC9H5Na3O7S
Molecular Weight326.17 g/mol
Exact Mass325.94
IUPAC Nametrisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
SMILESCc1cc(C(=O)[O-])cc(C(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H8O7S.3Na/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17(14,15)16;;;/h2-3H,1H3,(H,10,11)(H,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyXFFONLWGRCVJSI-UHFFFAOYSA-K
XLogP-11.36
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 5-11.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate?
The IUPAC name of trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate (CID 173054160) is trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate.
What is the SMILES notation for trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate?
The canonical SMILES for trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate is Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate?
The InChIKey is XFFONLWGRCVJSI-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H8O7S.3Na/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17(14,15)16;;;/h2-3H,1H3,(H,10,11)(H,12,13)(H,14,15,16);;;/q;3*+1/p-3.
What are the key properties of trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate?
trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate has a molecular weight of 326.17 g/mol, XLogP of -11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate is sourced from PubChem (CID 173054160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).