3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide

C8F16O3S — CID 71669222

IUPAC3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19)8(23,24)27-28(6,25)26
InChIKeyHLGKYXFEAWERAS-UHFFFAOYSA-N
MW480.12 g/mol
LogP4.34
Rot. Bonds5

About 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide

3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide (PubChem CID 71669222) has the molecular formula C8F16O3S and a molecular weight of 480.12 g/mol. Its IUPAC name is 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide
PubChem CID71669222
Molecular FormulaC8F16O3S
Molecular Weight480.12 g/mol
Exact Mass479.93
IUPAC Name3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19)8(23,24)27-28(6,25)26
InChIKeyHLGKYXFEAWERAS-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.12
LogP ≤ 54.34
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide?
The IUPAC name of 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide (CID 71669222) is 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide.
What is the SMILES notation for 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide?
The canonical SMILES for 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide is O=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide?
The InChIKey is HLGKYXFEAWERAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19)8(23,24)27-28(6,25)26.
What are the key properties of 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide?
3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide has a molecular weight of 480.12 g/mol, XLogP of 4.34, 5 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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxathietane 2,2-dioxide is sourced from PubChem (CID 71669222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).