methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate

C16H22O6S — CID 126835155

IUPACmethyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(S(=O)(=O)Oc2ccc(C)cc2OC)CC1
InChIInChI=1S/C16H22O6S/c1-11-4-9-14(15(10-11)20-2)22-23(18,19)13-7-5-12(6-8-13)16(17)21-3/h4,9-10,12-13H,5-8H2,1-3H3
InChIKeyDJPKGIAWSXQANQ-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.44
Rot. Bonds5

About methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate

methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate (PubChem CID 126835155) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate
PubChem CID126835155
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Namemethyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(S(=O)(=O)Oc2ccc(C)cc2OC)CC1
InChIInChI=1S/C16H22O6S/c1-11-4-9-14(15(10-11)20-2)22-23(18,19)13-7-5-12(6-8-13)16(17)21-3/h4,9-10,12-13H,5-8H2,1-3H3
InChIKeyDJPKGIAWSXQANQ-UHFFFAOYSA-N
XLogP2.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate 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 methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate (CID 126835155) is methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate is COC(=O)C1CCC(S(=O)(=O)Oc2ccc(C)cc2OC)CC1.
What is the InChIKey of methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate?
The InChIKey is DJPKGIAWSXQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-11-4-9-14(15(10-11)20-2)22-23(18,19)13-7-5-12(6-8-13)16(17)21-3/h4,9-10,12-13H,5-8H2,1-3H3.
What are the key properties of methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate?
methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxy-4-methylphenoxy)sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 126835155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).