[1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate

C13H15F3O3S3 — CID 135005104

IUPAC[1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C2SCCCS2)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3S3/c1-9-3-5-10(6-4-9)22(17,18)19-11(13(14,15)16)12-20-7-2-8-21-12/h3-6,11-12H,2,7-8H2,1H3
InChIKeyFALJSRARKHDHRG-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.83
Rot. Bonds4

About [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate

[1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate (PubChem CID 135005104) has the molecular formula C13H15F3O3S3 and a molecular weight of 372.46 g/mol. Its IUPAC name is [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate
PubChem CID135005104
Molecular FormulaC13H15F3O3S3
Molecular Weight372.46 g/mol
Exact Mass372.01
IUPAC Name[1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C2SCCCS2)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3S3/c1-9-3-5-10(6-4-9)22(17,18)19-11(13(14,15)16)12-20-7-2-8-21-12/h3-6,11-12H,2,7-8H2,1H3
InChIKeyFALJSRARKHDHRG-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate (CID 135005104) is [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C2SCCCS2)C(F)(F)F)cc1.
What is the InChIKey of [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate?
The InChIKey is FALJSRARKHDHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S3/c1-9-3-5-10(6-4-9)22(17,18)19-11(13(14,15)16)12-20-7-2-8-21-12/h3-6,11-12H,2,7-8H2,1H3.
What are the key properties of [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate?
[1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate has a molecular weight of 372.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dithian-2-yl)-2,2,2-trifluoroethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135005104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).