sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate

C13H8ClFO2S — CID 176956323

IUPACsulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate
SMILESO=C(OS)c1c(F)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClFO2S/c14-9-6-4-8(5-7-9)10-2-1-3-11(15)12(10)13(16)17-18/h1-7,18H
InChIKeyYLTJPJJPWHRJDO-UHFFFAOYSA-N
MW282.72 g/mol
LogP4.15
Rot. Bonds2

About sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate

sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate (PubChem CID 176956323) has the molecular formula C13H8ClFO2S and a molecular weight of 282.72 g/mol. Its IUPAC name is sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate.

Molecular Properties

Compound Namesulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate
PubChem CID176956323
Molecular FormulaC13H8ClFO2S
Molecular Weight282.72 g/mol
Exact Mass281.99
IUPAC Namesulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate
SMILESO=C(OS)c1c(F)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClFO2S/c14-9-6-4-8(5-7-9)10-2-1-3-11(15)12(10)13(16)17-18/h1-7,18H
InChIKeyYLTJPJJPWHRJDO-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
1-[2-fluoro-6-(4-fluorophenyl)phenyl]ethanone
CID 175686731
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
2-(3,4-difluorophenyl)-6-fluorobenzoic acid
CID 53225881
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
2-(3,4-dichlorophenyl)-6-fluorobenzoyl chloride
CID 134623207
2-(4-chlorophenyl)-6-fluoroaniline
CID 107602778
2-(4-chloro-3-methylphenyl)-6-fluorobenzoic acid
CID 53226778
2-chloro-N-[[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]carbamoyl]-6-fluorobenzamide
CID 13242696
N-[4-(2,5-dichlorophenyl)phenyl]-2,6-difluorobenzamide
CID 11222663

Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate?
The IUPAC name of sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate (CID 176956323) is sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate.
What is the SMILES notation for sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate?
The canonical SMILES for sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate is O=C(OS)c1c(F)cccc1-c1ccc(Cl)cc1.
What is the InChIKey of sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate?
The InChIKey is YLTJPJJPWHRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFO2S/c14-9-6-4-8(5-7-9)10-2-1-3-11(15)12(10)13(16)17-18/h1-7,18H.
What are the key properties of sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate?
sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate has a molecular weight of 282.72 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-(4-chlorophenyl)-6-fluorobenzoate is sourced from PubChem (CID 176956323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).