methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate

C10H15F3O7S — CID 10544808

IUPACmethyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCOC(=O)C(CCC1(C)OCCO1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O7S/c1-9(18-5-6-19-9)4-3-7(8(14)17-2)20-21(15,16)10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyHVBNAYMKHDAADW-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.94
Rot. Bonds6

About methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate

methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 10544808) has the molecular formula C10H15F3O7S and a molecular weight of 336.28 g/mol. Its IUPAC name is methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID10544808
Molecular FormulaC10H15F3O7S
Molecular Weight336.28 g/mol
Exact Mass336.05
IUPAC Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCOC(=O)C(CCC1(C)OCCO1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O7S/c1-9(18-5-6-19-9)4-3-7(8(14)17-2)20-21(15,16)10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyHVBNAYMKHDAADW-UHFFFAOYSA-N
XLogP0.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 14057500
methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 59624029
methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10788344
methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 10808742
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate
CID 10936602
[(3R,4S,5R)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate
CID 25209282
[(3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-4-methoxy-2-oxooxolan-3-yl] trifluoromethanesulfonate
CID 25209283
methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate
CID 101253088
Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate
CID 10660531

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate (CID 10544808) is methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate is COC(=O)C(CCC1(C)OCCO1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is HVBNAYMKHDAADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O7S/c1-9(18-5-6-19-9)4-3-7(8(14)17-2)20-21(15,16)10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate?
methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 336.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 10544808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).