[4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate

C17H13F3O2S2 — CID 1278123

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3O2S2/c18-17(19,20)13-3-1-2-12(10-13)15(21)22-14-6-4-11(5-7-14)16-23-8-9-24-16/h1-7,10,16H,8-9H2
InChIKeyIACZGDJFKBXKTC-UHFFFAOYSA-N
MW370.42 g/mol
LogP5.40
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate

[4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 1278123) has the molecular formula C17H13F3O2S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate
PubChem CID1278123
Molecular FormulaC17H13F3O2S2
Molecular Weight370.42 g/mol
Exact Mass370.03
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3O2S2/c18-17(19,20)13-3-1-2-12(10-13)15(21)22-14-6-4-11(5-7-14)16-23-8-9-24-16/h1-7,10,16H,8-9H2
InChIKeyIACZGDJFKBXKTC-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 55.40
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-(trifluoromethyl)benzoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate (CID 1278123) is [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate is O=C(Oc1ccc(C2SCCS2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is IACZGDJFKBXKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2S2/c18-17(19,20)13-3-1-2-12(10-13)15(21)22-14-6-4-11(5-7-14)16-23-8-9-24-16/h1-7,10,16H,8-9H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate?
[4-(1,3-dithiolan-2-yl)phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 370.42 g/mol, XLogP of 5.40, 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-(trifluoromethyl)benzoate is sourced from PubChem (CID 1278123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).