3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide

C14H8F4O4S — CID 18687754

IUPAC3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21
InChIInChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
InChIKeyPDIMOTRDGUQMNY-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.71
Rot. Bonds2

About 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide

3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide (PubChem CID 18687754) has the molecular formula C14H8F4O4S and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide
PubChem CID18687754
Molecular FormulaC14H8F4O4S
Molecular Weight348.27 g/mol
Exact Mass348.01
IUPAC Name3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21
InChIInChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
InChIKeyPDIMOTRDGUQMNY-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide?
The IUPAC name of 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide (CID 18687754) is 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide.
What is the SMILES notation for 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide?
The canonical SMILES for 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide is O=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21.
What is the InChIKey of 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide?
The InChIKey is PDIMOTRDGUQMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2.
What are the key properties of 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide?
3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide has a molecular weight of 348.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide is sourced from PubChem (CID 18687754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).