cyclohexyl 4-methylbenzenesulfonate

C13H18O3S — CID 13722

IUPACcyclohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)cc1
InChIInChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyOHHPZPDQZMUTCA-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.03
Rot. Bonds3

About cyclohexyl 4-methylbenzenesulfonate

cyclohexyl 4-methylbenzenesulfonate (PubChem CID 13722) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is cyclohexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexyl 4-methylbenzenesulfonate
PubChem CID13722
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namecyclohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)cc1
InChIInChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyOHHPZPDQZMUTCA-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclohexyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Propyl p-toluenesulfonate
CID 69035
Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Glycidyl tosylate, (R)-
CID 154187
Isopropyl tosylate
CID 598985
Ethylene glycol ditosylate
CID 228289
Isobutyl p-toluenesulfonate
CID 310590

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-methylbenzenesulfonate?
The IUPAC name of cyclohexyl 4-methylbenzenesulfonate (CID 13722) is cyclohexyl 4-methylbenzenesulfonate.
What is the SMILES notation for cyclohexyl 4-methylbenzenesulfonate?
The canonical SMILES for cyclohexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-methylbenzenesulfonate?
The InChIKey is OHHPZPDQZMUTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3.
What are the key properties of cyclohexyl 4-methylbenzenesulfonate?
cyclohexyl 4-methylbenzenesulfonate has a molecular weight of 254.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).