[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate

C13H15F3O4S3 — CID 135005105

IUPAC[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C2SCCCS2=O)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O4S3/c1-9-3-5-10(6-4-9)23(18,19)20-11(13(14,15)16)12-21-7-2-8-22(12)17/h3-6,11-12H,2,7-8H2,1H3
InChIKeyHOHLKBWALVGONW-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.84
Rot. Bonds4

About [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate

[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate (PubChem CID 135005105) has the molecular formula C13H15F3O4S3 and a molecular weight of 388.45 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
PubChem CID135005105
Molecular FormulaC13H15F3O4S3
Molecular Weight388.45 g/mol
Exact Mass388.01
IUPAC Name[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C2SCCCS2=O)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O4S3/c1-9-3-5-10(6-4-9)23(18,19)20-11(13(14,15)16)12-21-7-2-8-22(12)17/h3-6,11-12H,2,7-8H2,1H3
InChIKeyHOHLKBWALVGONW-UHFFFAOYSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
1,1-Dioxo-2,3-dihydro-1lambda6-thiophen-3-yl 4-methylbenzene-1-sulfonate
CID 561408
1,1-Dioxo-1lambda6-thiolan-3-yl 4-methylbenzene-1-sulfonate
CID 3113012
2,2-Difluoroethenyl 4-methylbenzene-1-sulfonate
CID 10977366
3,3,3-Trifluoroprop-1-yl toluene-4-sulphonate
CID 12635340
(4-Methylphenyl)sulfonylmethyl trifluoromethanesulfonate
CID 308723
1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene
CID 10756748
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
2,2-Difluoroethyl (4-methylphenyl)sulphonate
CID 2782312

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate (CID 135005105) is [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C2SCCCS2=O)C(F)(F)F)cc1.
What is the InChIKey of [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?
The InChIKey is HOHLKBWALVGONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S3/c1-9-3-5-10(6-4-9)23(18,19)20-11(13(14,15)16)12-21-7-2-8-22(12)17/h3-6,11-12H,2,7-8H2,1H3.
What are the key properties of [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?
[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 388.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).