methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate

C13H20O3S — CID 139246291

IUPACmethyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C13H20O3S/c1-9-7-11(13(3,4)5)8-10(2)12(9)17(14,15)16-6/h7-8H,1-6H3
InChIKeyJSULZABQCUSPKR-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.94
Rot. Bonds2

About methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate

methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate (PubChem CID 139246291) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
PubChem CID139246291
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Namemethyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
SMILESCOS(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C13H20O3S/c1-9-7-11(13(3,4)5)8-10(2)12(9)17(14,15)16-6/h7-8H,1-6H3
InChIKeyJSULZABQCUSPKR-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.94
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

Methyl p-toluenesulfonate
CID 6645
2-Mesitylenesulfonyl chloride
CID 13046
2,4-Dimethylbenzenesulfonic acid
CID 6938
2,4,6-Triisopropylbenzenesulfonic acid
CID 10031785
2,4,6-Trimethylbenzenesulfonamide
CID 258545
Sodium m-xylene-4-sulfonate
CID 23677979
2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride
CID 81042
Ammonium Xylenesulfonate
CID 33512
Sodium 4-octylbenzene sulfonate
CID 23670838
Benzenesulfonyl chloride, 2,4-dimethyl-
CID 69109
4-tert-Butylbenzenesulfonic acid
CID 324690
4-t-Butylbenzenesulfonyl chloride
CID 139882

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate?
The IUPAC name of methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate (CID 139246291) is methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate.
What is the SMILES notation for methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate?
The canonical SMILES for methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate is COS(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate?
The InChIKey is JSULZABQCUSPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-9-7-11(13(3,4)5)8-10(2)12(9)17(14,15)16-6/h7-8H,1-6H3.
What are the key properties of methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate?
methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate has a molecular weight of 256.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate is sourced from PubChem (CID 139246291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).