1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene

C23H32O3S — CID 13249893

IUPAC1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC(OCC=C2CCCCC2)=C2CCCCC2)cc1
InChIInChI=1S/C23H32O3S/c1-19-12-14-22(15-13-19)27(24,25)18-23(21-10-6-3-7-11-21)26-17-16-20-8-4-2-5-9-20/h12-16H,2-11,17-18H2,1H3
InChIKeyDMOKUZJYBQWGAI-UHFFFAOYSA-N
MW388.57 g/mol
LogP5.89
Rot. Bonds6

About 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene

1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene (PubChem CID 13249893) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene
PubChem CID13249893
Molecular FormulaC23H32O3S
Molecular Weight388.57 g/mol
Exact Mass388.21
IUPAC Name1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC(OCC=C2CCCCC2)=C2CCCCC2)cc1
InChIInChI=1S/C23H32O3S/c1-19-12-14-22(15-13-19)27(24,25)18-23(21-10-6-3-7-11-21)26-17-16-20-8-4-2-5-9-20/h12-16H,2-11,17-18H2,1H3
InChIKeyDMOKUZJYBQWGAI-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene (CID 13249893) is 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)CC(OCC=C2CCCCC2)=C2CCCCC2)cc1.
What is the InChIKey of 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene?
The InChIKey is DMOKUZJYBQWGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3S/c1-19-12-14-22(15-13-19)27(24,25)18-23(21-10-6-3-7-11-21)26-17-16-20-8-4-2-5-9-20/h12-16H,2-11,17-18H2,1H3.
What are the key properties of 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene?
1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene has a molecular weight of 388.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 13249893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).