bis(3-chloro-4-phenylbenzenediazonium);sulfate

C24H16Cl2N4O4S — CID 87875650

IUPACbis(3-chloro-4-phenylbenzenediazonium);sulfate
SMILESN#[N+]c1ccc(-c2ccccc2)c(Cl)c1.N#[N+]c1ccc(-c2ccccc2)c(Cl)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H8ClN2.H2O4S/c2*13-12-8-10(15-14)6-7-11(12)9-4-2-1-3-5-9;1-5(2,3)4/h2*1-8H;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyZEOPSWVXXRASBM-UHFFFAOYSA-L
MW527.39 g/mol
LogP7.65
Rot. Bonds2

About bis(3-chloro-4-phenylbenzenediazonium);sulfate

bis(3-chloro-4-phenylbenzenediazonium);sulfate (PubChem CID 87875650) has the molecular formula C24H16Cl2N4O4S and a molecular weight of 527.39 g/mol. Its IUPAC name is bis(3-chloro-4-phenylbenzenediazonium);sulfate.

Molecular Properties

Compound Namebis(3-chloro-4-phenylbenzenediazonium);sulfate
PubChem CID87875650
Molecular FormulaC24H16Cl2N4O4S
Molecular Weight527.39 g/mol
Exact Mass526.03
IUPAC Namebis(3-chloro-4-phenylbenzenediazonium);sulfate
SMILESN#[N+]c1ccc(-c2ccccc2)c(Cl)c1.N#[N+]c1ccc(-c2ccccc2)c(Cl)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H8ClN2.H2O4S/c2*13-12-8-10(15-14)6-7-11(12)9-4-2-1-3-5-9;1-5(2,3)4/h2*1-8H;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyZEOPSWVXXRASBM-UHFFFAOYSA-L
XLogP7.65
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'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 bis(3-chloro-4-phenylbenzenediazonium);sulfate?
The IUPAC name of bis(3-chloro-4-phenylbenzenediazonium);sulfate (CID 87875650) is bis(3-chloro-4-phenylbenzenediazonium);sulfate.
What is the SMILES notation for bis(3-chloro-4-phenylbenzenediazonium);sulfate?
The canonical SMILES for bis(3-chloro-4-phenylbenzenediazonium);sulfate is N#[N+]c1ccc(-c2ccccc2)c(Cl)c1.N#[N+]c1ccc(-c2ccccc2)c(Cl)c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(3-chloro-4-phenylbenzenediazonium);sulfate?
The InChIKey is ZEOPSWVXXRASBM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8ClN2.H2O4S/c2*13-12-8-10(15-14)6-7-11(12)9-4-2-1-3-5-9;1-5(2,3)4/h2*1-8H;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(3-chloro-4-phenylbenzenediazonium);sulfate?
bis(3-chloro-4-phenylbenzenediazonium);sulfate has a molecular weight of 527.39 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-4-phenylbenzenediazonium);sulfate is sourced from PubChem (CID 87875650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).