2-diazonio-4-methylsulfonylnaphthalen-1-olate

C11H8N2O3S — CID 22095495

IUPAC2-diazonio-4-methylsulfonylnaphthalen-1-olate
SMILESCS(=O)(=O)c1cc([N+]#N)c([O-])c2ccccc12
InChIInChI=1S/C11H8N2O3S/c1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10/h2-6H,1H3
InChIKeySCFBJMIRUDWZOL-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.80
Rot. Bonds1

About 2-diazonio-4-methylsulfonylnaphthalen-1-olate

2-diazonio-4-methylsulfonylnaphthalen-1-olate (PubChem CID 22095495) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-diazonio-4-methylsulfonylnaphthalen-1-olate.

Molecular Properties

Compound Name2-diazonio-4-methylsulfonylnaphthalen-1-olate
PubChem CID22095495
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name2-diazonio-4-methylsulfonylnaphthalen-1-olate
SMILESCS(=O)(=O)c1cc([N+]#N)c([O-])c2ccccc12
InChIInChI=1S/C11H8N2O3S/c1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10/h2-6H,1H3
InChIKeySCFBJMIRUDWZOL-UHFFFAOYSA-N
XLogP1.80
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diazonio-4-methylsulfonylnaphthalen-1-olate?
The IUPAC name of 2-diazonio-4-methylsulfonylnaphthalen-1-olate (CID 22095495) is 2-diazonio-4-methylsulfonylnaphthalen-1-olate.
What is the SMILES notation for 2-diazonio-4-methylsulfonylnaphthalen-1-olate?
The canonical SMILES for 2-diazonio-4-methylsulfonylnaphthalen-1-olate is CS(=O)(=O)c1cc([N+]#N)c([O-])c2ccccc12.
What is the InChIKey of 2-diazonio-4-methylsulfonylnaphthalen-1-olate?
The InChIKey is SCFBJMIRUDWZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10/h2-6H,1H3.
What are the key properties of 2-diazonio-4-methylsulfonylnaphthalen-1-olate?
2-diazonio-4-methylsulfonylnaphthalen-1-olate has a molecular weight of 248.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazonio-4-methylsulfonylnaphthalen-1-olate is sourced from PubChem (CID 22095495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).