1-(2,5-dimethylphenyl)ethyl methanesulfonate

C11H16O3S — CID 102620749

IUPAC1-(2,5-dimethylphenyl)ethyl methanesulfonate
SMILESCc1ccc(C)c(C(C)OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O3S/c1-8-5-6-9(2)11(7-8)10(3)14-15(4,12)13/h5-7,10H,1-4H3
InChIKeyAACZMBKXRRRJIW-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.34
Rot. Bonds3

About 1-(2,5-dimethylphenyl)ethyl methanesulfonate

1-(2,5-dimethylphenyl)ethyl methanesulfonate (PubChem CID 102620749) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)ethyl methanesulfonate
PubChem CID102620749
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(2,5-dimethylphenyl)ethyl methanesulfonate
SMILESCc1ccc(C)c(C(C)OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O3S/c1-8-5-6-9(2)11(7-8)10(3)14-15(4,12)13/h5-7,10H,1-4H3
InChIKeyAACZMBKXRRRJIW-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethylphenyl)ethyl methanesulfonate 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

1,4-dimethyl-2-(1-propoxyethyl)benzene
CID 57176730
[1-(2,5-dimethylphenyl)-2-methylsulfonylpropyl]hydrazine
CID 105292563
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
1-(2,5-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
CID 82360034
1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine
CID 64676399
sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate
CID 103574544
1-(2,5-dimethylphenyl)-1-methoxypropan-2-one
CID 59492308
1-(2,5-dimethylphenyl)-2-(2-methylpropylsulfonyl)ethanamine
CID 64646620
[(1S)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl] methanesulfonate
CID 166111472
1-(2,5-dimethylphenyl)-N-ethyl-2-methylsulfonylethanamine
CID 55110466
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785
N-(2,5-dimethylphenyl)propane-2-sulfonamide
CID 62997790

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)ethyl methanesulfonate?
The IUPAC name of 1-(2,5-dimethylphenyl)ethyl methanesulfonate (CID 102620749) is 1-(2,5-dimethylphenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2,5-dimethylphenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(2,5-dimethylphenyl)ethyl methanesulfonate is Cc1ccc(C)c(C(C)OS(C)(=O)=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)ethyl methanesulfonate?
The InChIKey is AACZMBKXRRRJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-8-5-6-9(2)11(7-8)10(3)14-15(4,12)13/h5-7,10H,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)ethyl methanesulfonate?
1-(2,5-dimethylphenyl)ethyl methanesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)ethyl methanesulfonate is sourced from PubChem (CID 102620749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).