[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate

C16H12ClFO2S2 — CID 2743351

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFO2S2/c17-12-2-1-3-13(18)14(12)15(19)20-11-6-4-10(5-7-11)16-21-8-9-22-16/h1-7,16H,8-9H2
InChIKeyFVGLROILJUQYKD-UHFFFAOYSA-N
MW354.86 g/mol
LogP5.18
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate

[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate (PubChem CID 2743351) has the molecular formula C16H12ClFO2S2 and a molecular weight of 354.86 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate
PubChem CID2743351
Molecular FormulaC16H12ClFO2S2
Molecular Weight354.86 g/mol
Exact Mass354.00
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFO2S2/c17-12-2-1-3-13(18)14(12)15(19)20-11-6-4-10(5-7-11)16-21-8-9-22-16/h1-7,16H,8-9H2
InChIKeyFVGLROILJUQYKD-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate
CID 18286174
(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
CID 2678926
(3,4-difluorophenyl) 2,6-dichlorobenzoate
CID 54207738
(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730943
[4-(1,3-dithiolan-2-yl)phenyl] 3-(dimethylsulfamoyl)benzoate
CID 7581328
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744518
propyl 2-chloro-6-fluorobenzoate
CID 43389524
[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
CID 55380553
[4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 75402424
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
CID 16546836

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate (CID 2743351) is [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate is O=C(Oc1ccc(C2SCCS2)cc1)c1c(F)cccc1Cl.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate?
The InChIKey is FVGLROILJUQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO2S2/c17-12-2-1-3-13(18)14(12)15(19)20-11-6-4-10(5-7-11)16-21-8-9-22-16/h1-7,16H,8-9H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate?
[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate has a molecular weight of 354.86 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2743351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).