1-(4-tert-butylphenyl)ethyl methanesulfonate

C13H20O3S — CID 102620879

IUPAC1-(4-tert-butylphenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20O3S/c1-10(16-17(5,14)15)11-6-8-12(9-7-11)13(2,3)4/h6-10H,1-5H3
InChIKeyILIPBZLGDYCUJH-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-tert-butylphenyl)ethyl methanesulfonate

1-(4-tert-butylphenyl)ethyl methanesulfonate (PubChem CID 102620879) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)ethyl methanesulfonate
PubChem CID102620879
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(4-tert-butylphenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H20O3S/c1-10(16-17(5,14)15)11-6-8-12(9-7-11)13(2,3)4/h6-10H,1-5H3
InChIKeyILIPBZLGDYCUJH-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)ethyl methanesulfonate?
The IUPAC name of 1-(4-tert-butylphenyl)ethyl methanesulfonate (CID 102620879) is 1-(4-tert-butylphenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(4-tert-butylphenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(4-tert-butylphenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)ethyl methanesulfonate?
The InChIKey is ILIPBZLGDYCUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10(16-17(5,14)15)11-6-8-12(9-7-11)13(2,3)4/h6-10H,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)ethyl methanesulfonate?
1-(4-tert-butylphenyl)ethyl methanesulfonate has a molecular weight of 256.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)ethyl methanesulfonate is sourced from PubChem (CID 102620879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).