methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate

C15H12ClFO5S — CID 161032488

IUPACmethyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2Cl)cc1O
InChIInChI=1S/C15H12ClFO5S/c1-22-15(19)11-4-2-9(6-13(11)18)8-23(20,21)14-5-3-10(17)7-12(14)16/h2-7,18H,8H2,1H3
InChIKeyTZUOZHBAQWRFKZ-UHFFFAOYSA-N
MW358.77 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 161032488) has the molecular formula C15H12ClFO5S and a molecular weight of 358.77 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID161032488
Molecular FormulaC15H12ClFO5S
Molecular Weight358.77 g/mol
Exact Mass358.01
IUPAC Namemethyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2Cl)cc1O
InChIInChI=1S/C15H12ClFO5S/c1-22-15(19)11-4-2-9(6-13(11)18)8-23(20,21)14-5-3-10(17)7-12(14)16/h2-7,18H,8H2,1H3
InChIKeyTZUOZHBAQWRFKZ-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate 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 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate (CID 161032488) is methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2Cl)cc1O.
What is the InChIKey of methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is TZUOZHBAQWRFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO5S/c1-22-15(19)11-4-2-9(6-13(11)18)8-23(20,21)14-5-3-10(17)7-12(14)16/h2-7,18H,8H2,1H3.
What are the key properties of methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 358.77 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 161032488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).