bis(4-phenylsulfanylbenzenediazonium);sulfate

C24H18N4O4S3 — CID 87874660

IUPACbis(4-phenylsulfanylbenzenediazonium);sulfate
SMILESN#[N+]c1ccc(Sc2ccccc2)cc1.N#[N+]c1ccc(Sc2ccccc2)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H9N2S.H2O4S/c2*13-14-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11;1-5(2,3)4/h2*1-9H;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyQRJONCJIGPHPQV-UHFFFAOYSA-L
MW522.63 g/mol
LogP7.31
Rot. Bonds4

About bis(4-phenylsulfanylbenzenediazonium);sulfate

bis(4-phenylsulfanylbenzenediazonium);sulfate (PubChem CID 87874660) has the molecular formula C24H18N4O4S3 and a molecular weight of 522.63 g/mol. Its IUPAC name is bis(4-phenylsulfanylbenzenediazonium);sulfate.

Molecular Properties

Compound Namebis(4-phenylsulfanylbenzenediazonium);sulfate
PubChem CID87874660
Molecular FormulaC24H18N4O4S3
Molecular Weight522.63 g/mol
Exact Mass522.05
IUPAC Namebis(4-phenylsulfanylbenzenediazonium);sulfate
SMILESN#[N+]c1ccc(Sc2ccccc2)cc1.N#[N+]c1ccc(Sc2ccccc2)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H9N2S.H2O4S/c2*13-14-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11;1-5(2,3)4/h2*1-9H;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyQRJONCJIGPHPQV-UHFFFAOYSA-L
XLogP7.31
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

4-phenylsulfanylbenzenediazonium
CID 13270664
4-diazoniobenzenesulfonate;hydron
CID 101327124
4-diazoniobenzenesulfonate;hydrochloride
CID 170853368
bis(3-chloro-4-phenylbenzenediazonium);sulfate
CID 87875650
CID 66690055
CID 66690055
hydrogen sulfate;4-(N-methoxyanilino)benzenediazonium
CID 87981415
diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
CID 162313495
phenylsulfanylbenzene;urea
CID 161199097
benzenediazonium;zinc;dichloride
CID 158959477
4-(2-carboxyethyl)benzenediazonium;hydrogen sulfate
CID 24834554
4-diazoniobenzenesulfonate;hydron;tetrafluoroborate
CID 170841623
4-sulfobenzenediazonium bromide
CID 11010880

Frequently Asked Questions

What is the IUPAC name of bis(4-phenylsulfanylbenzenediazonium);sulfate?
The IUPAC name of bis(4-phenylsulfanylbenzenediazonium);sulfate (CID 87874660) is bis(4-phenylsulfanylbenzenediazonium);sulfate.
What is the SMILES notation for bis(4-phenylsulfanylbenzenediazonium);sulfate?
The canonical SMILES for bis(4-phenylsulfanylbenzenediazonium);sulfate is N#[N+]c1ccc(Sc2ccccc2)cc1.N#[N+]c1ccc(Sc2ccccc2)cc1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(4-phenylsulfanylbenzenediazonium);sulfate?
The InChIKey is QRJONCJIGPHPQV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H9N2S.H2O4S/c2*13-14-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11;1-5(2,3)4/h2*1-9H;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(4-phenylsulfanylbenzenediazonium);sulfate?
bis(4-phenylsulfanylbenzenediazonium);sulfate has a molecular weight of 522.63 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenylsulfanylbenzenediazonium);sulfate is sourced from PubChem (CID 87874660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).