methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate

C16H14ClFO2S — CID 106698746

IUPACmethyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSCc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H14ClFO2S/c1-20-16(19)14-7-4-12(8-15(14)18)10-21-9-11-2-5-13(17)6-3-11/h2-8H,9-10H2,1H3
InChIKeyFGOFTNNEYZUEIB-UHFFFAOYSA-N
MW324.80 g/mol
LogP4.70
Rot. Bonds5

About methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate

methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate (PubChem CID 106698746) has the molecular formula C16H14ClFO2S and a molecular weight of 324.80 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
PubChem CID106698746
Molecular FormulaC16H14ClFO2S
Molecular Weight324.80 g/mol
Exact Mass324.04
IUPAC Namemethyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSCc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H14ClFO2S/c1-20-16(19)14-7-4-12(8-15(14)18)10-21-9-11-2-5-13(17)6-3-11/h2-8H,9-10H2,1H3
InChIKeyFGOFTNNEYZUEIB-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 4-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
CID 75380413
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
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 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate (CID 106698746) is methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSCc2ccc(Cl)cc2)cc1F.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate?
The InChIKey is FGOFTNNEYZUEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO2S/c1-20-16(19)14-7-4-12(8-15(14)18)10-21-9-11-2-5-13(17)6-3-11/h2-8H,9-10H2,1H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate has a molecular weight of 324.80 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 106698746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).