methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate

C15H11Cl2FO2S — CID 106698679

IUPACmethyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C15H11Cl2FO2S/c1-20-15(19)11-4-2-9(6-14(11)18)8-21-10-3-5-12(16)13(17)7-10/h2-7H,8H2,1H3
InChIKeyABGHWDILUUOMFM-UHFFFAOYSA-N
MW345.22 g/mol
LogP5.21
Rot. Bonds4

About methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate

methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 106698679) has the molecular formula C15H11Cl2FO2S and a molecular weight of 345.22 g/mol. Its IUPAC name is methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID106698679
Molecular FormulaC15H11Cl2FO2S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Namemethyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C15H11Cl2FO2S/c1-20-15(19)11-4-2-9(6-14(11)18)8-21-10-3-5-12(16)13(17)7-10/h2-7H,8H2,1H3
InChIKeyABGHWDILUUOMFM-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.22
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate (CID 106698679) is methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is ABGHWDILUUOMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FO2S/c1-20-15(19)11-4-2-9(6-14(11)18)8-21-10-3-5-12(16)13(17)7-10/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate has a molecular weight of 345.22 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 106698679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).