methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate

C15H12ClFO2S — CID 43236065

IUPACmethyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12ClFO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-12-6-7-14(17)13(16)8-12/h2-8H,9H2,1H3
InChIKeyAQZULIDUVUMGAK-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.56
Rot. Bonds4

About methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate

methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate (PubChem CID 43236065) has the molecular formula C15H12ClFO2S and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
PubChem CID43236065
Molecular FormulaC15H12ClFO2S
Molecular Weight310.78 g/mol
Exact Mass310.02
IUPAC Namemethyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H12ClFO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-12-6-7-14(17)13(16)8-12/h2-8H,9H2,1H3
InChIKeyAQZULIDUVUMGAK-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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Related Compounds

methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 16572344
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate (CID 43236065) is methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate?
The InChIKey is AQZULIDUVUMGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2S/c1-19-15(18)11-4-2-10(3-5-11)9-20-12-6-7-14(17)13(16)8-12/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate?
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate 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 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 43236065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).