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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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).