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

C5F10O3S — CID 166068722

IUPAC3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(C(F)(F)C(F)(F)C(F)(F)F)C1(F)F
InChIInChI=1S/C5F10O3S/c6-1(7,2(8,9)4(11,12)13)3(10)5(14,15)19(16,17)18-3
InChIKeyMWJXWFHGUMQFDQ-UHFFFAOYSA-N
MW330.10 g/mol
LogP2.44
Rot. Bonds2

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

3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide (PubChem CID 166068722) has the molecular formula C5F10O3S and a molecular weight of 330.10 g/mol. Its IUPAC name is 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide
PubChem CID166068722
Molecular FormulaC5F10O3S
Molecular Weight330.10 g/mol
Exact Mass329.94
IUPAC Name3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(C(F)(F)C(F)(F)C(F)(F)F)C1(F)F
InChIInChI=1S/C5F10O3S/c6-1(7,2(8,9)4(11,12)13)3(10)5(14,15)19(16,17)18-3
InChIKeyMWJXWFHGUMQFDQ-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 52.44
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 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide?
The IUPAC name of 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide (CID 166068722) is 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide.
What is the SMILES notation for 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide?
The canonical SMILES for 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide is O=S1(=O)OC(F)(C(F)(F)C(F)(F)C(F)(F)F)C1(F)F.
What is the InChIKey of 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide?
The InChIKey is MWJXWFHGUMQFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F10O3S/c6-1(7,2(8,9)4(11,12)13)3(10)5(14,15)19(16,17)18-3.
What are the key properties of 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide?
3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide has a molecular weight of 330.10 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)oxathietane 2,2-dioxide is sourced from PubChem (CID 166068722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).