diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate

C31H49NO6S — CID 155294418

IUPACdiethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
SMILESCCOC(=O)C(C)(C)CCCCCC(C#N)(CCCCCC(C)(C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H49NO6S/c1-8-37-27(33)29(4,5)20-12-10-14-22-31(24-32,39(35,36)26-18-16-25(3)17-19-26)23-15-11-13-21-30(6,7)28(34)38-9-2/h16-19H,8-15,20-23H2,1-7H3
InChIKeyUNZZFGRAIJLLGW-UHFFFAOYSA-N
MW563.80 g/mol
LogP7.11
Rot. Bonds18

About diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate

diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate (PubChem CID 155294418) has the molecular formula C31H49NO6S and a molecular weight of 563.80 g/mol. Its IUPAC name is diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate.

Molecular Properties

Compound Namediethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
PubChem CID155294418
Molecular FormulaC31H49NO6S
Molecular Weight563.80 g/mol
Exact Mass563.33
IUPAC Namediethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
SMILESCCOC(=O)C(C)(C)CCCCCC(C#N)(CCCCCC(C)(C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H49NO6S/c1-8-37-27(33)29(4,5)20-12-10-14-22-31(24-32,39(35,36)26-18-16-25(3)17-19-26)23-15-11-13-21-30(6,7)28(34)38-9-2/h16-19H,8-15,20-23H2,1-7H3
InChIKeyUNZZFGRAIJLLGW-UHFFFAOYSA-N
XLogP7.11
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate 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 diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate?
The IUPAC name of diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate (CID 155294418) is diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate.
What is the SMILES notation for diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate?
The canonical SMILES for diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate is CCOC(=O)C(C)(C)CCCCCC(C#N)(CCCCCC(C)(C)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate?
The InChIKey is UNZZFGRAIJLLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO6S/c1-8-37-27(33)29(4,5)20-12-10-14-22-31(24-32,39(35,36)26-18-16-25(3)17-19-26)23-15-11-13-21-30(6,7)28(34)38-9-2/h16-19H,8-15,20-23H2,1-7H3.
What are the key properties of diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate?
diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate has a molecular weight of 563.80 g/mol, XLogP of 7.11, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate is sourced from PubChem (CID 155294418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).