4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide

C3H2F4O3S — CID 134896403

IUPAC4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)CC(F)(C(F)(F)F)O1
InChIInChI=1S/C3H2F4O3S/c4-2(3(5,6)7)1-11(8,9)10-2/h1H2
InChIKeyYVTQZXROFJBHPQ-UHFFFAOYSA-N
MW194.10 g/mol
LogP0.57
Rot. Bonds

About 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide

4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide (PubChem CID 134896403) has the molecular formula C3H2F4O3S and a molecular weight of 194.10 g/mol. Its IUPAC name is 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
PubChem CID134896403
Molecular FormulaC3H2F4O3S
Molecular Weight194.10 g/mol
Exact Mass193.97
IUPAC Name4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)CC(F)(C(F)(F)F)O1
InChIInChI=1S/C3H2F4O3S/c4-2(3(5,6)7)1-11(8,9)10-2/h1H2
InChIKeyYVTQZXROFJBHPQ-UHFFFAOYSA-N
XLogP0.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.10
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trifluoro-3-(trifluoromethyl)thiolane 1,1-dioxide
CID 87128772
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
3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 130231783
6,6,10,10-tetrafluoro-4,4-dihydroxy-1,5,7,9,2,4-tetraoxadithiecane 2,2-dioxide
CID 58781638
4-methyl-4-propyloxathietane 2,2-dioxide
CID 134926282
4-ethyl-4-propyloxathietane 2,2-dioxide
CID 134994394
ethane;2-methyl-2-(trifluoromethyl)oxetane
CID 177148126
4-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3,3-bis(trifluoromethyl)oxathietane 2,2-dioxide
CID 134882247
3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 58383934
(3R)-3-(2-chloro-1,1,2,2-tetrafluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 96565657
N-ethyl-1,1-dioxo-3-(trifluoromethyl)thiolan-3-amine
CID 66206185
1-methyl-1-(trifluoromethyl)cyclopentane
CID 45098338

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide?
The IUPAC name of 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide (CID 134896403) is 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide.
What is the SMILES notation for 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide?
The canonical SMILES for 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide is O=S1(=O)CC(F)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide?
The InChIKey is YVTQZXROFJBHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F4O3S/c4-2(3(5,6)7)1-11(8,9)10-2/h1H2.
What are the key properties of 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide?
4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide has a molecular weight of 194.10 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide is sourced from PubChem (CID 134896403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).