4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide

C6F12O4S — CID 134881989

IUPAC4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6F12O4S/c7-1(8,3(9,10)11)5(15,16)21-2(4(12,13)14)6(17,18)22-23(2,19)20
InChIKeyBRTKPDQANVRRMG-UHFFFAOYSA-N
MW396.11 g/mol
LogP3.00
Rot. Bonds3

About 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide

4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide (PubChem CID 134881989) has the molecular formula C6F12O4S and a molecular weight of 396.11 g/mol. Its IUPAC name is 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide
PubChem CID134881989
Molecular FormulaC6F12O4S
Molecular Weight396.11 g/mol
Exact Mass395.93
IUPAC Name4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6F12O4S/c7-1(8,3(9,10)11)5(15,16)21-2(4(12,13)14)6(17,18)22-23(2,19)20
InChIKeyBRTKPDQANVRRMG-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.11
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide?
The IUPAC name of 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide (CID 134881989) is 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide.
What is the SMILES notation for 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide?
The canonical SMILES for 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide is O=S1(=O)OC(F)(F)C1(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide?
The InChIKey is BRTKPDQANVRRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F12O4S/c7-1(8,3(9,10)11)5(15,16)21-2(4(12,13)14)6(17,18)22-23(2,19)20.
What are the key properties of 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide?
4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide has a molecular weight of 396.11 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(trifluoromethyl)oxathietane 2,2-dioxide is sourced from PubChem (CID 134881989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).