cyclohexyl 2,4-dimethylbenzenesulfonate

C14H20O3S — CID 139894293

IUPACcyclohexyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C14H20O3S/c1-11-8-9-14(12(2)10-11)18(15,16)17-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3
InChIKeyMJYTUUIMSNKEJW-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.34
Rot. Bonds3

About cyclohexyl 2,4-dimethylbenzenesulfonate

cyclohexyl 2,4-dimethylbenzenesulfonate (PubChem CID 139894293) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is cyclohexyl 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexyl 2,4-dimethylbenzenesulfonate
PubChem CID139894293
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Namecyclohexyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C14H20O3S/c1-11-8-9-14(12(2)10-11)18(15,16)17-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3
InChIKeyMJYTUUIMSNKEJW-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
CID 87696669
N-cyclopentyloxy-2,4-dimethylbenzenesulfonamide
CID 83228380
cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate
CID 174506930
[(2R)-5-oxooxolan-2-yl] 2,4-dimethylbenzenesulfonate
CID 175376418
(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate
CID 90028129
bis[(2,4-dimethylphenyl)sulfonyloxy]phosphanyl 2,4-dimethylbenzenesulfonate
CID 158936885
N-cyclododecyl-2,4-dimethylbenzenesulfonamide
CID 19681945
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
2-(2,4-dimethylphenyl)sulfonylcyclohexan-1-amine
CID 64639437
2-(2,4-dimethylphenyl)sulfonylcyclohexan-1-ol
CID 106585473
cyclohexyl 2,5-dichlorobenzenesulfonate
CID 87077276
2-cycloheptyloxy-5-methylbenzenesulfonyl chloride
CID 82926228

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,4-dimethylbenzenesulfonate?
The IUPAC name of cyclohexyl 2,4-dimethylbenzenesulfonate (CID 139894293) is cyclohexyl 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for cyclohexyl 2,4-dimethylbenzenesulfonate?
The canonical SMILES for cyclohexyl 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCCC2)c(C)c1.
What is the InChIKey of cyclohexyl 2,4-dimethylbenzenesulfonate?
The InChIKey is MJYTUUIMSNKEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-8-9-14(12(2)10-11)18(15,16)17-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3.
What are the key properties of cyclohexyl 2,4-dimethylbenzenesulfonate?
cyclohexyl 2,4-dimethylbenzenesulfonate has a molecular weight of 268.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 139894293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).