disodium;toluene;sulfate

C7H8Na2O4S — CID 18504497

IUPACdisodium;toluene;sulfate
SMILESCc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H8.2Na.H2O4S/c1-7-5-3-2-4-6-7;;;1-5(2,3)4/h2-6H,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyPZSDXITWLHVYLM-UHFFFAOYSA-L
MW234.18 g/mol
LogP-5.33
Rot. Bonds

About disodium;toluene;sulfate

disodium;toluene;sulfate (PubChem CID 18504497) has the molecular formula C7H8Na2O4S and a molecular weight of 234.18 g/mol. Its IUPAC name is disodium;toluene;sulfate.

Molecular Properties

Compound Namedisodium;toluene;sulfate
PubChem CID18504497
Molecular FormulaC7H8Na2O4S
Molecular Weight234.18 g/mol
Exact Mass233.99
IUPAC Namedisodium;toluene;sulfate
SMILESCc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H8.2Na.H2O4S/c1-7-5-3-2-4-6-7;;;1-5(2,3)4/h2-6H,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyPZSDXITWLHVYLM-UHFFFAOYSA-L
XLogP-5.33
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 5-5.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;toluene;sulfate?
The IUPAC name of disodium;toluene;sulfate (CID 18504497) is disodium;toluene;sulfate.
What is the SMILES notation for disodium;toluene;sulfate?
The canonical SMILES for disodium;toluene;sulfate is Cc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;toluene;sulfate?
The InChIKey is PZSDXITWLHVYLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8.2Na.H2O4S/c1-7-5-3-2-4-6-7;;;1-5(2,3)4/h2-6H,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;toluene;sulfate?
disodium;toluene;sulfate has a molecular weight of 234.18 g/mol, XLogP of -5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;toluene;sulfate is sourced from PubChem (CID 18504497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).