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

C6F12O3S — CID 13030143

IUPAC3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F12O3S/c7-1(8,3(11,12)5(14,15)16)2(9,10)4(13)6(17,18)21-22(4,19)20
InChIKeySIWFNBUDPFBKPU-UHFFFAOYSA-N
MW380.11 g/mol
LogP3.07
Rot. Bonds3

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

3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide (PubChem CID 13030143) has the molecular formula C6F12O3S and a molecular weight of 380.11 g/mol. Its IUPAC name is 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide
PubChem CID13030143
Molecular FormulaC6F12O3S
Molecular Weight380.11 g/mol
Exact Mass379.94
IUPAC Name3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F12O3S/c7-1(8,3(11,12)5(14,15)16)2(9,10)4(13)6(17,18)21-22(4,19)20
InChIKeySIWFNBUDPFBKPU-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 53.07
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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide?
The IUPAC name of 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide (CID 13030143) is 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide.
What is the SMILES notation for 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide?
The canonical SMILES for 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)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)F.
What is the InChIKey of 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide?
The InChIKey is SIWFNBUDPFBKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F12O3S/c7-1(8,3(11,12)5(14,15)16)2(9,10)4(13)6(17,18)21-22(4,19)20.
What are the key properties of 3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide?
3,4,4-trifluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide has a molecular weight of 380.11 g/mol, XLogP of 3.07, 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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxathietane 2,2-dioxide is sourced from PubChem (CID 13030143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).