2,2-dicyanoethenyl 4-methylbenzenesulfonate

C11H8N2O3S — CID 22412471

IUPAC2,2-dicyanoethenyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC=C(C#N)C#N)cc1
InChIInChI=1S/C11H8N2O3S/c1-9-2-4-11(5-3-9)17(14,15)16-8-10(6-12)7-13/h2-5,8H,1H3
InChIKeyQQEDKZNSTQRINW-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.63
Rot. Bonds3

About 2,2-dicyanoethenyl 4-methylbenzenesulfonate

2,2-dicyanoethenyl 4-methylbenzenesulfonate (PubChem CID 22412471) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2,2-dicyanoethenyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2-dicyanoethenyl 4-methylbenzenesulfonate
PubChem CID22412471
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name2,2-dicyanoethenyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC=C(C#N)C#N)cc1
InChIInChI=1S/C11H8N2O3S/c1-9-2-4-11(5-3-9)17(14,15)16-8-10(6-12)7-13/h2-5,8H,1H3
InChIKeyQQEDKZNSTQRINW-UHFFFAOYSA-N
XLogP1.63
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-dicyanoethenyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyanoethenyl 4-methylbenzenesulfonate?
The IUPAC name of 2,2-dicyanoethenyl 4-methylbenzenesulfonate (CID 22412471) is 2,2-dicyanoethenyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,2-dicyanoethenyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,2-dicyanoethenyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC=C(C#N)C#N)cc1.
What is the InChIKey of 2,2-dicyanoethenyl 4-methylbenzenesulfonate?
The InChIKey is QQEDKZNSTQRINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c1-9-2-4-11(5-3-9)17(14,15)16-8-10(6-12)7-13/h2-5,8H,1H3.
What are the key properties of 2,2-dicyanoethenyl 4-methylbenzenesulfonate?
2,2-dicyanoethenyl 4-methylbenzenesulfonate has a molecular weight of 248.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyanoethenyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22412471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).