(4-tert-butylphenyl) methanesulfonate

C11H16O3S — CID 5159894

IUPAC(4-tert-butylphenyl) methanesulfonate
SMILESCC(C)(C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C11H16O3S/c1-11(2,3)9-5-7-10(8-6-9)14-15(4,12)13/h5-8H,1-4H3
InChIKeyAVIDGKOMVYPADX-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.32
Rot. Bonds2

About (4-tert-butylphenyl) methanesulfonate

(4-tert-butylphenyl) methanesulfonate (PubChem CID 5159894) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is (4-tert-butylphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) methanesulfonate
PubChem CID5159894
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name(4-tert-butylphenyl) methanesulfonate
SMILESCC(C)(C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C11H16O3S/c1-11(2,3)9-5-7-10(8-6-9)14-15(4,12)13/h5-8H,1-4H3
InChIKeyAVIDGKOMVYPADX-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) methanesulfonate?
The IUPAC name of (4-tert-butylphenyl) methanesulfonate (CID 5159894) is (4-tert-butylphenyl) methanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) methanesulfonate?
The canonical SMILES for (4-tert-butylphenyl) methanesulfonate is CC(C)(C)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of (4-tert-butylphenyl) methanesulfonate?
The InChIKey is AVIDGKOMVYPADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-11(2,3)9-5-7-10(8-6-9)14-15(4,12)13/h5-8H,1-4H3.
What are the key properties of (4-tert-butylphenyl) methanesulfonate?
(4-tert-butylphenyl) methanesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) methanesulfonate is sourced from PubChem (CID 5159894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).