methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate

C15H12ClFO2S — CID 129242253

IUPACmethyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
SMILESCOC(=O)c1cc(SCc2ccccc2)c(F)cc1Cl
InChIInChI=1S/C15H12ClFO2S/c1-19-15(18)11-7-14(13(17)8-12(11)16)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyOADRHNDDFDAQHE-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.56
Rot. Bonds4

About methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate

methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate (PubChem CID 129242253) has the molecular formula C15H12ClFO2S and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
PubChem CID129242253
Molecular FormulaC15H12ClFO2S
Molecular Weight310.78 g/mol
Exact Mass310.02
IUPAC Namemethyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
SMILESCOC(=O)c1cc(SCc2ccccc2)c(F)cc1Cl
InChIInChI=1S/C15H12ClFO2S/c1-19-15(18)11-7-14(13(17)8-12(11)16)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyOADRHNDDFDAQHE-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate?
The IUPAC name of methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate (CID 129242253) is methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate.
What is the SMILES notation for methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate?
The canonical SMILES for methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate is COC(=O)c1cc(SCc2ccccc2)c(F)cc1Cl.
What is the InChIKey of methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate?
The InChIKey is OADRHNDDFDAQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2S/c1-19-15(18)11-7-14(13(17)8-12(11)16)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate?
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate has a molecular weight of 310.78 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 129242253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).