methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate

C21H33FO4S — CID 58663249

IUPACmethyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate
SMILESCCCCCCCCCCCCS(=O)(=O)C(F)(C(=O)OC)c1ccccc1
InChIInChI=1S/C21H33FO4S/c1-3-4-5-6-7-8-9-10-11-15-18-27(24,25)21(22,20(23)26-2)19-16-13-12-14-17-19/h12-14,16-17H,3-11,15,18H2,1-2H3
InChIKeyXPUOOXINDYJNIG-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.32
Rot. Bonds14

About methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate

methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate (PubChem CID 58663249) has the molecular formula C21H33FO4S and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate
PubChem CID58663249
Molecular FormulaC21H33FO4S
Molecular Weight400.56 g/mol
Exact Mass400.21
IUPAC Namemethyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate
SMILESCCCCCCCCCCCCS(=O)(=O)C(F)(C(=O)OC)c1ccccc1
InChIInChI=1S/C21H33FO4S/c1-3-4-5-6-7-8-9-10-11-15-18-27(24,25)21(22,20(23)26-2)19-16-13-12-14-17-19/h12-14,16-17H,3-11,15,18H2,1-2H3
InChIKeyXPUOOXINDYJNIG-UHFFFAOYSA-N
XLogP5.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate 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 methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate?
The IUPAC name of methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate (CID 58663249) is methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate.
What is the SMILES notation for methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate?
The canonical SMILES for methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate is CCCCCCCCCCCCS(=O)(=O)C(F)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate?
The InChIKey is XPUOOXINDYJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO4S/c1-3-4-5-6-7-8-9-10-11-15-18-27(24,25)21(22,20(23)26-2)19-16-13-12-14-17-19/h12-14,16-17H,3-11,15,18H2,1-2H3.
What are the key properties of methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate?
methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate has a molecular weight of 400.56 g/mol, XLogP of 5.32, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dodecylsulfonyl-2-fluoro-2-phenylacetate is sourced from PubChem (CID 58663249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).