2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene

C21H26O3S — CID 71561954

IUPAC2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(OC3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C21H26O3S/c1-15-13-16(2)21(17(3)14-15)25(22,23)20-11-9-19(10-12-20)24-18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3
InChIKeyCKCIVBSGIYIDBG-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.16
Rot. Bonds4

About 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene

2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene (PubChem CID 71561954) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene
PubChem CID71561954
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(OC3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C21H26O3S/c1-15-13-16(2)21(17(3)14-15)25(22,23)20-11-9-19(10-12-20)24-18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3
InChIKeyCKCIVBSGIYIDBG-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene (CID 71561954) is 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene is Cc1cc(C)c(S(=O)(=O)c2ccc(OC3CCCCC3)cc2)c(C)c1.
What is the InChIKey of 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene?
The InChIKey is CKCIVBSGIYIDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-15-13-16(2)21(17(3)14-15)25(22,23)20-11-9-19(10-12-20)24-18-7-5-4-6-8-18/h9-14,18H,4-8H2,1-3H3.
What are the key properties of 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene?
2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene has a molecular weight of 358.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyloxyphenyl)sulfonyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 71561954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).