[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate

C16H12F2O2S2 — CID 18286174

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H12F2O2S2/c17-12-7-11(8-13(18)9-12)15(19)20-14-3-1-10(2-4-14)16-21-5-6-22-16/h1-4,7-9,16H,5-6H2
InChIKeyLTBIQRIJNPTPML-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.66
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate

[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate (PubChem CID 18286174) has the molecular formula C16H12F2O2S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate
PubChem CID18286174
Molecular FormulaC16H12F2O2S2
Molecular Weight338.40 g/mol
Exact Mass338.02
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C16H12F2O2S2/c17-12-7-11(8-13(18)9-12)15(19)20-14-3-1-10(2-4-14)16-21-5-6-22-16/h1-4,7-9,16H,5-6H2
InChIKeyLTBIQRIJNPTPML-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate (CID 18286174) is [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate is O=C(Oc1ccc(C2SCCS2)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate?
The InChIKey is LTBIQRIJNPTPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2S2/c17-12-7-11(8-13(18)9-12)15(19)20-14-3-1-10(2-4-14)16-21-5-6-22-16/h1-4,7-9,16H,5-6H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate?
[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate has a molecular weight of 338.40 g/mol, XLogP of 4.66, 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] 3,5-difluorobenzoate is sourced from PubChem (CID 18286174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).