(5-tert-butyl-2-fluorophenyl) methanesulfonate

C11H15FO3S — CID 160967390

IUPAC(5-tert-butyl-2-fluorophenyl) methanesulfonate
SMILESCC(C)(C)c1ccc(F)c(OS(C)(=O)=O)c1
InChIInChI=1S/C11H15FO3S/c1-11(2,3)8-5-6-9(12)10(7-8)15-16(4,13)14/h5-7H,1-4H3
InChIKeyGLWZQPFEFTVMNN-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.46
Rot. Bonds2

About (5-tert-butyl-2-fluorophenyl) methanesulfonate

(5-tert-butyl-2-fluorophenyl) methanesulfonate (PubChem CID 160967390) has the molecular formula C11H15FO3S and a molecular weight of 246.30 g/mol. Its IUPAC name is (5-tert-butyl-2-fluorophenyl) methanesulfonate.

Molecular Properties

Compound Name(5-tert-butyl-2-fluorophenyl) methanesulfonate
PubChem CID160967390
Molecular FormulaC11H15FO3S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name(5-tert-butyl-2-fluorophenyl) methanesulfonate
SMILESCC(C)(C)c1ccc(F)c(OS(C)(=O)=O)c1
InChIInChI=1S/C11H15FO3S/c1-11(2,3)8-5-6-9(12)10(7-8)15-16(4,13)14/h5-7H,1-4H3
InChIKeyGLWZQPFEFTVMNN-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-tert-butyl-2-fluorophenyl) 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 (5-tert-butyl-2-fluorophenyl) methanesulfonate?
The IUPAC name of (5-tert-butyl-2-fluorophenyl) methanesulfonate (CID 160967390) is (5-tert-butyl-2-fluorophenyl) methanesulfonate.
What is the SMILES notation for (5-tert-butyl-2-fluorophenyl) methanesulfonate?
The canonical SMILES for (5-tert-butyl-2-fluorophenyl) methanesulfonate is CC(C)(C)c1ccc(F)c(OS(C)(=O)=O)c1.
What is the InChIKey of (5-tert-butyl-2-fluorophenyl) methanesulfonate?
The InChIKey is GLWZQPFEFTVMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO3S/c1-11(2,3)8-5-6-9(12)10(7-8)15-16(4,13)14/h5-7H,1-4H3.
What are the key properties of (5-tert-butyl-2-fluorophenyl) methanesulfonate?
(5-tert-butyl-2-fluorophenyl) methanesulfonate has a molecular weight of 246.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-fluorophenyl) methanesulfonate is sourced from PubChem (CID 160967390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).