1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

C6H12F3NO6S2 — CID 161241114

IUPAC1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESC1COCCO1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8O2.C2H4F3NO4S2/c1-2-6-4-3-5-1;1-11(7,8)6-12(9,10)2(3,4)5/h1-4H2;6H,1H3
InChIKeyUZZZVHDGZALKJV-UHFFFAOYSA-N
MW315.29 g/mol
LogP-0.58
Rot. Bonds2

About 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (PubChem CID 161241114) has the molecular formula C6H12F3NO6S2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound Name1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
PubChem CID161241114
Molecular FormulaC6H12F3NO6S2
Molecular Weight315.29 g/mol
Exact Mass315.01
IUPAC Name1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESC1COCCO1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8O2.C2H4F3NO4S2/c1-2-6-4-3-5-1;1-11(7,8)6-12(9,10)2(3,4)5/h1-4H2;6H,1H3
InChIKeyUZZZVHDGZALKJV-UHFFFAOYSA-N
XLogP-0.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The IUPAC name of 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (CID 161241114) is 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is C1COCCO1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The InChIKey is UZZZVHDGZALKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2H4F3NO4S2/c1-2-6-4-3-5-1;1-11(7,8)6-12(9,10)2(3,4)5/h1-4H2;6H,1H3.
What are the key properties of 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide has a molecular weight of 315.29 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 161241114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).