3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide

C6H3F9O3S — CID 58383928

IUPAC3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide
SMILESCC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OS1(=O)=O
InChIInChI=1S/C6H3F9O3S/c1-2(7,8)3(9,10)4(11,12)5(13)6(14,15)18-19(5,16)17/h1H3
InChIKeyRTOZUYGEJRXCCN-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.53
Rot. Bonds3

About 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide

3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide (PubChem CID 58383928) has the molecular formula C6H3F9O3S and a molecular weight of 326.14 g/mol. Its IUPAC name is 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide
PubChem CID58383928
Molecular FormulaC6H3F9O3S
Molecular Weight326.14 g/mol
Exact Mass325.97
IUPAC Name3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide
SMILESCC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OS1(=O)=O
InChIInChI=1S/C6H3F9O3S/c1-2(7,8)3(9,10)4(11,12)5(13)6(14,15)18-19(5,16)17/h1H3
InChIKeyRTOZUYGEJRXCCN-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide?
The IUPAC name of 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide (CID 58383928) is 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide.
What is the SMILES notation for 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide?
The canonical SMILES for 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide is CC(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)OS1(=O)=O.
What is the InChIKey of 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide?
The InChIKey is RTOZUYGEJRXCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F9O3S/c1-2(7,8)3(9,10)4(11,12)5(13)6(14,15)18-19(5,16)17/h1H3.
What are the key properties of 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide?
3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide has a molecular weight of 326.14 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-3-(1,1,2,2,3,3-hexafluorobutyl)oxathietane 2,2-dioxide is sourced from PubChem (CID 58383928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).