3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide

C2HF3O3S — CID 123700396

IUPAC3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide
SMILESO=S1(O)=C(F)C(F)(F)O1
InChIInChI=1S/C2HF3O3S/c3-1-2(4,5)8-9(1,6)7/h(H,6,7)
InChIKeyZWFVHLXDOVLJDB-UHFFFAOYSA-N
MW162.09 g/mol
LogP0.38
Rot. Bonds

About 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide

3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide (PubChem CID 123700396) has the molecular formula C2HF3O3S and a molecular weight of 162.09 g/mol. Its IUPAC name is 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide.

Molecular Properties

Compound Name3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide
PubChem CID123700396
Molecular FormulaC2HF3O3S
Molecular Weight162.09 g/mol
Exact Mass161.96
IUPAC Name3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide
SMILESO=S1(O)=C(F)C(F)(F)O1
InChIInChI=1S/C2HF3O3S/c3-1-2(4,5)8-9(1,6)7/h(H,6,7)
InChIKeyZWFVHLXDOVLJDB-UHFFFAOYSA-N
XLogP0.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.09
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-hydroxy-2,4,4-trioxo-1,5-dioxa-2λ6,4λ6-dithiacyclohex-2-en-6-one
CID 91606351
2,2,3,4,5,5-hexafluorothiophene 1,1-dioxide
CID 89312231
3,3,4,4-tetrafluoro-2,2-dihydroxyoxathietane
CID 53411940
6,6,10,10-tetrafluoro-4,4-dihydroxy-1,5,7,9,2,4-tetraoxadithiecane 2,2-dioxide
CID 58781638
3,3-difluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-one
CID 58781637
4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 158657256
3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide
CID 58758037
3,4,4-trifluoro-3-[1,1,2,2-tetrafluoro-2-(3,4,4-trifluoro-2,2-dioxooxathietan-3-yl)ethyl]oxathietane 2,2-dioxide
CID 14203451
4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
CID 134896403
1,3,2,4λ2-dioxathiastannetane 2,2-dioxide;hexahydrate
CID 142030753
2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol
CID 159419442
2,3,5,6-tetrafluoro-1,4-oxathiine 4,4-dioxide
CID 140992068

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide?
The IUPAC name of 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide (CID 123700396) is 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide.
What is the SMILES notation for 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide?
The canonical SMILES for 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide is O=S1(O)=C(F)C(F)(F)O1.
What is the InChIKey of 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide?
The InChIKey is ZWFVHLXDOVLJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HF3O3S/c3-1-2(4,5)8-9(1,6)7/h(H,6,7).
What are the key properties of 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide?
3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide has a molecular weight of 162.09 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide is sourced from PubChem (CID 123700396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).