phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate

C17H17N3O3S — CID 54353777

IUPACphenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate
SMILESN#CCCC/N=N/c1ccc(CS(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H17N3O3S/c18-12-4-5-13-19-20-16-10-8-15(9-11-16)14-24(21,22)23-17-6-2-1-3-7-17/h1-3,6-11H,4-5,13-14H2/b20-19+
InChIKeyUHQPFYGAZLFIGK-FMQUCBEESA-N
MW343.41 g/mol
LogP3.98
Rot. Bonds8

About phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate

phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate (PubChem CID 54353777) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate.

Molecular Properties

Compound Namephenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate
PubChem CID54353777
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namephenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate
SMILESN#CCCC/N=N/c1ccc(CS(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H17N3O3S/c18-12-4-5-13-19-20-16-10-8-15(9-11-16)14-24(21,22)23-17-6-2-1-3-7-17/h1-3,6-11H,4-5,13-14H2/b20-19+
InChIKeyUHQPFYGAZLFIGK-FMQUCBEESA-N
XLogP3.98
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate?
The IUPAC name of phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate (CID 54353777) is phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate.
What is the SMILES notation for phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate?
The canonical SMILES for phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate is N#CCCC/N=N/c1ccc(CS(=O)(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate?
The InChIKey is UHQPFYGAZLFIGK-FMQUCBEESA-N. The full InChI is InChI=1S/C17H17N3O3S/c18-12-4-5-13-19-20-16-10-8-15(9-11-16)14-24(21,22)23-17-6-2-1-3-7-17/h1-3,6-11H,4-5,13-14H2/b20-19+.
What are the key properties of phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate?
phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate has a molecular weight of 343.41 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl [4-(3-cyanopropyldiazenyl)phenyl]methanesulfonate is sourced from PubChem (CID 54353777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).