(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate

C8H12F3NO7S — CID 139768368

IUPAC(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate
SMILESCC1(C)OCC(COS(=O)(=O)C(F)(F)F)([N+](=O)[O-])CO1
InChIInChI=1S/C8H12F3NO7S/c1-6(2)17-3-7(4-18-6,12(13)14)5-19-20(15,16)8(9,10)11/h3-5H2,1-2H3
InChIKeyQDVWTJFYDXLCDK-UHFFFAOYSA-N
MW323.25 g/mol
LogP0.65
Rot. Bonds4

About (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate

(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate (PubChem CID 139768368) has the molecular formula C8H12F3NO7S and a molecular weight of 323.25 g/mol. Its IUPAC name is (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate
PubChem CID139768368
Molecular FormulaC8H12F3NO7S
Molecular Weight323.25 g/mol
Exact Mass323.03
IUPAC Name(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate
SMILESCC1(C)OCC(COS(=O)(=O)C(F)(F)F)([N+](=O)[O-])CO1
InChIInChI=1S/C8H12F3NO7S/c1-6(2)17-3-7(4-18-6,12(13)14)5-19-20(15,16)8(9,10)11/h3-5H2,1-2H3
InChIKeyQDVWTJFYDXLCDK-UHFFFAOYSA-N
XLogP0.65
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
CID 88593992
2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane
CID 23421920
(3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate
CID 131965003
(4-methyl-1-bicyclo[2.2.2]octanyl)methyl trifluoromethanesulfonate
CID 167714957
(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate
CID 2062320
(4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate
CID 139381003
5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane
CID 86200702
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
CID 59158516
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157243709
(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate
CID 70869466
2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
CID 56968060

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate (CID 139768368) is (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate is CC1(C)OCC(COS(=O)(=O)C(F)(F)F)([N+](=O)[O-])CO1.
What is the InChIKey of (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate?
The InChIKey is QDVWTJFYDXLCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO7S/c1-6(2)17-3-7(4-18-6,12(13)14)5-19-20(15,16)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate?
(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate has a molecular weight of 323.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 139768368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).