propan-2-yl 2,4,6-trimethylbenzenesulfonate

C12H18O3S — CID 89022375

IUPACpropan-2-yl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC(C)C)c(C)c1
InChIInChI=1S/C12H18O3S/c1-8(2)15-16(13,14)12-10(4)6-9(3)7-11(12)5/h6-8H,1-5H3
InChIKeyZIRLSGSELUUNBB-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.73
Rot. Bonds3

About propan-2-yl 2,4,6-trimethylbenzenesulfonate

propan-2-yl 2,4,6-trimethylbenzenesulfonate (PubChem CID 89022375) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is propan-2-yl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2,4,6-trimethylbenzenesulfonate
PubChem CID89022375
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namepropan-2-yl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC(C)C)c(C)c1
InChIInChI=1S/C12H18O3S/c1-8(2)15-16(13,14)12-10(4)6-9(3)7-11(12)5/h6-8H,1-5H3
InChIKeyZIRLSGSELUUNBB-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 2,4,6-trimethylbenzenesulfonate 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
Sodium m-xylene-4-sulfonate
CID 23677979
Propyl p-toluenesulfonate
CID 69035
2-Mesitylenesulfonyl chloride
CID 13046
2,4-Dimethylbenzenesulfonic acid
CID 6938
2,4,6-Triisopropylbenzenesulfonic acid
CID 10031785
2,4,6-Trimethylbenzenesulfonamide
CID 258545
Cyclohexyl p-toluenesulfonate
CID 13722
2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride
CID 81042
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of propan-2-yl 2,4,6-trimethylbenzenesulfonate (CID 89022375) is propan-2-yl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for propan-2-yl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for propan-2-yl 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OC(C)C)c(C)c1.
What is the InChIKey of propan-2-yl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is ZIRLSGSELUUNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-8(2)15-16(13,14)12-10(4)6-9(3)7-11(12)5/h6-8H,1-5H3.
What are the key properties of propan-2-yl 2,4,6-trimethylbenzenesulfonate?
propan-2-yl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 89022375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).