[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate

C15H12ClFO4S2 — CID 91074267

IUPAC[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1Sc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H12ClFO4S2/c1-9(18)21-13-5-3-10(17)7-15(13)22-14-6-4-11(8-12(14)16)23(2,19)20/h3-8H,1-2H3
InChIKeyQWVAEMYUEXRKJN-UHFFFAOYSA-N
MW374.84 g/mol
LogP3.96
Rot. Bonds4

About [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate

[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate (PubChem CID 91074267) has the molecular formula C15H12ClFO4S2 and a molecular weight of 374.84 g/mol. Its IUPAC name is [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
PubChem CID91074267
Molecular FormulaC15H12ClFO4S2
Molecular Weight374.84 g/mol
Exact Mass373.98
IUPAC Name[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1Sc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C15H12ClFO4S2/c1-9(18)21-13-5-3-10(17)7-15(13)22-14-6-4-11(8-12(14)16)23(2,19)20/h3-8H,1-2H3
InChIKeyQWVAEMYUEXRKJN-UHFFFAOYSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate 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 [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate?
The IUPAC name of [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate (CID 91074267) is [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate.
What is the SMILES notation for [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate?
The canonical SMILES for [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate is CC(=O)Oc1ccc(F)cc1Sc1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate?
The InChIKey is QWVAEMYUEXRKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO4S2/c1-9(18)21-13-5-3-10(17)7-15(13)22-14-6-4-11(8-12(14)16)23(2,19)20/h3-8H,1-2H3.
What are the key properties of [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate?
[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate has a molecular weight of 374.84 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate is sourced from PubChem (CID 91074267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).