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

C15H12ClFO2S — CID 106698550

IUPACmethyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C15H12ClFO2S/c1-19-15(18)13-7-2-10(8-14(13)17)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3
InChIKeyBZLMUHNJYBVRTC-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.56
Rot. Bonds4

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

methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 106698550) has the molecular formula C15H12ClFO2S and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID106698550
Molecular FormulaC15H12ClFO2S
Molecular Weight310.78 g/mol
Exact Mass310.02
IUPAC Namemethyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C15H12ClFO2S/c1-19-15(18)13-7-2-10(8-14(13)17)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3
InChIKeyBZLMUHNJYBVRTC-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 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
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
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-2,4-difluorobenzamide
CID 3754740
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
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-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
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-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate (CID 106698550) is methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1F.
What is the InChIKey of methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is BZLMUHNJYBVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2S/c1-19-15(18)13-7-2-10(8-14(13)17)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-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 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 106698550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).