ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C18H26O5S — CID 121364082

IUPACethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H26O5S/c1-4-18(17(19)22-5-2)12-10-15(11-13-18)23-24(20,21)16-8-6-14(3)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyKYIQJLVNUPKOJT-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.60
Rot. Bonds6

About ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 121364082) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID121364082
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Nameethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H26O5S/c1-4-18(17(19)22-5-2)12-10-15(11-13-18)23-24(20,21)16-8-6-14(3)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyKYIQJLVNUPKOJT-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-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 ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 121364082) is ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is CCOC(=O)C1(CC)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is KYIQJLVNUPKOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5S/c1-4-18(17(19)22-5-2)12-10-15(11-13-18)23-24(20,21)16-8-6-14(3)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 121364082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).