3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide

C6H9F3O6S2 — CID 130231783

IUPAC3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
SMILESCC1(C(F)(F)F)OS(=O)(=O)C(C)(C)S(=O)(=O)O1
InChIInChI=1S/C6H9F3O6S2/c1-4(2)16(10,11)14-5(3,6(7,8)9)15-17(4,12)13/h1-3H3
InChIKeyBBQFDIQJEGILSR-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.71
Rot. Bonds

About 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide

3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide (PubChem CID 130231783) has the molecular formula C6H9F3O6S2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide.

Molecular Properties

Compound Name3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
PubChem CID130231783
Molecular FormulaC6H9F3O6S2
Molecular Weight298.26 g/mol
Exact Mass297.98
IUPAC Name3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
SMILESCC1(C(F)(F)F)OS(=O)(=O)C(C)(C)S(=O)(=O)O1
InChIInChI=1S/C6H9F3O6S2/c1-4(2)16(10,11)14-5(3,6(7,8)9)15-17(4,12)13/h1-3H3
InChIKeyBBQFDIQJEGILSR-UHFFFAOYSA-N
XLogP0.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,4,4,5,5-pentamethyl-2-(trifluoromethyl)-1,3-dioxolane
CID 58961464
3,3-dimethyl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 58781649
1-methyl-1-(trifluoromethyl)cyclopentane
CID 45098338
3,4,4-trifluoro-3-[1,1,2,2-tetrafluoro-2-(3,4,4-trifluoro-2,2-dioxooxathietan-3-yl)ethyl]oxathietane 2,2-dioxide
CID 14203451
4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
CID 134896403
2,2,4,5-tetrakis(trifluoromethyl)thiolane 1,1-dioxide
CID 162042783
4-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3,3-bis(trifluoromethyl)oxathietane 2,2-dioxide
CID 134882247
2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylic acid
CID 130020923
(3R)-3-(2-chloro-1,1,2,2-tetrafluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 96565657
3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 58383934
5-methyl-5-(trifluoromethyl)tetrazole
CID 69386293
2-fluoro-2,2-dimethyl-4,4-bis(trifluoromethyl)-1,2λ5-oxaphosphetane
CID 23417169

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The IUPAC name of 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide (CID 130231783) is 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide.
What is the SMILES notation for 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The canonical SMILES for 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide is CC1(C(F)(F)F)OS(=O)(=O)C(C)(C)S(=O)(=O)O1.
What is the InChIKey of 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The InChIKey is BBQFDIQJEGILSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O6S2/c1-4(2)16(10,11)14-5(3,6(7,8)9)15-17(4,12)13/h1-3H3.
What are the key properties of 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide has a molecular weight of 298.26 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-6-(trifluoromethyl)-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide is sourced from PubChem (CID 130231783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).