12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C17H9F3O3S — CID 86702312

IUPAC12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESO=S(=O)(c1ccc2c3c(cccc13)-c1ccccc1O2)C(F)(F)F
InChIInChI=1S/C17H9F3O3S/c18-17(19,20)24(21,22)15-9-8-14-16-11(5-3-6-12(15)16)10-4-1-2-7-13(10)23-14/h1-9H
InChIKeyMMKCIJBXESCLGZ-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.91
Rot. Bonds1

About 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 86702312) has the molecular formula C17H9F3O3S and a molecular weight of 350.32 g/mol. Its IUPAC name is 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

Compound Name12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
PubChem CID86702312
Molecular FormulaC17H9F3O3S
Molecular Weight350.32 g/mol
Exact Mass350.02
IUPAC Name12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESO=S(=O)(c1ccc2c3c(cccc13)-c1ccccc1O2)C(F)(F)F
InChIInChI=1S/C17H9F3O3S/c18-17(19,20)24(21,22)15-9-8-14-16-11(5-3-6-12(15)16)10-4-1-2-7-13(10)23-14/h1-9H
InChIKeyMMKCIJBXESCLGZ-UHFFFAOYSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The IUPAC name of 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 86702312) is 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.
What is the SMILES notation for 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The canonical SMILES for 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is O=S(=O)(c1ccc2c3c(cccc13)-c1ccccc1O2)C(F)(F)F.
What is the InChIKey of 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The InChIKey is MMKCIJBXESCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3O3S/c18-17(19,20)24(21,22)15-9-8-14-16-11(5-3-6-12(15)16)10-4-1-2-7-13(10)23-14/h1-9H.
What are the key properties of 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 350.32 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(trifluoromethylsulfonyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 86702312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).