9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide

C16H11F12O4S- — CID 3898815

IUPAC9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide
SMILESCC(C)(C)c1cc2c3c(c1)C(C(F)(F)F)(C(F)(F)F)OS3(=O)([O-])OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12F12O4S/c1-10(2,3)6-4-7-9-8(5-6)12(15(23,24)25,16(26,27)28)32-33(9,29,30)31-11(7,13(17,18)19)14(20,21)22/h4-5H,1-3H3,(H,29,30)/p-1
InChIKeyIOKOEAYDFSXSQD-UHFFFAOYSA-M
MW527.30 g/mol
LogP5.82
Rot. Bonds

About 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide

9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide (PubChem CID 3898815) has the molecular formula C16H11F12O4S- and a molecular weight of 527.30 g/mol. Its IUPAC name is 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide.

Molecular Properties

Compound Name9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide
PubChem CID3898815
Molecular FormulaC16H11F12O4S-
Molecular Weight527.30 g/mol
Exact Mass527.02
IUPAC Name9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide
SMILESCC(C)(C)c1cc2c3c(c1)C(C(F)(F)F)(C(F)(F)F)OS3(=O)([O-])OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H12F12O4S/c1-10(2,3)6-4-7-9-8(5-6)12(15(23,24)25,16(26,27)28)32-33(9,29,30)31-11(7,13(17,18)19)14(20,21)22/h4-5H,1-3H3,(H,29,30)/p-1
InChIKeyIOKOEAYDFSXSQD-UHFFFAOYSA-M
XLogP5.82
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.30
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide?
The IUPAC name of 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide (CID 3898815) is 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide.
What is the SMILES notation for 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide?
The canonical SMILES for 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide is CC(C)(C)c1cc2c3c(c1)C(C(F)(F)F)(C(F)(F)F)OS3(=O)([O-])OC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide?
The InChIKey is IOKOEAYDFSXSQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F12O4S/c1-10(2,3)6-4-7-9-8(5-6)12(15(23,24)25,16(26,27)28)32-33(9,29,30)31-11(7,13(17,18)19)14(20,21)22/h4-5H,1-3H3,(H,29,30)/p-1.
What are the key properties of 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide?
9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide has a molecular weight of 527.30 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-oxido-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4λ6-thiatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene 4-oxide is sourced from PubChem (CID 3898815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).