methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate

C10H15F3O7S — CID 10936602

IUPACmethyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)[C@H](C[C@H]1COC(C)(C)O1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O7S/c1-9(2)18-5-6(19-9)4-7(8(14)17-3)20-21(15,16)10(11,12)13/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyBTWUOICANPXTIO-BQBZGAKWSA-N
MW336.28 g/mol
LogP0.94
Rot. Bonds5

About methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate

methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 10936602) has the molecular formula C10H15F3O7S and a molecular weight of 336.28 g/mol. Its IUPAC name is methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID10936602
Molecular FormulaC10H15F3O7S
Molecular Weight336.28 g/mol
Exact Mass336.05
IUPAC Namemethyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)[C@H](C[C@H]1COC(C)(C)O1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O7S/c1-9(2)18-5-6(19-9)4-7(8(14)17-3)20-21(15,16)10(11,12)13/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyBTWUOICANPXTIO-BQBZGAKWSA-N
XLogP0.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
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)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethanesulfonyloxy)acetate
CID 101418723
(S)-[(Trifluoromethylsulfonyl)oxy](2,2-dimethyl-1,3-dioxolane-4alpha-yl)acetic acid methyl ester
CID 101418726
(2,2-Dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl) trifluoromethanesulfonate
CID 72815896
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639461
dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate
CID 146346820
Dimethyl 2-(trifluoromethylsulfonyloxy)pentanedioate
CID 146346821
dimethyl (2S)-2-(trifluoromethylsulfonyloxy)pentanedioate
CID 146346826
[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 169143653
4-[3-Ethoxy-1,1,1-trifluoro-3-oxo-2-(oxolane-2-carbonyloxy)propan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 176875368
Methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
CID 9973399
methyl (4R,5S)-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 9996221
Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)butanoate
CID 10544808

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate (CID 10936602) is methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate is COC(=O)[C@H](C[C@H]1COC(C)(C)O1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is BTWUOICANPXTIO-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H15F3O7S/c1-9(2)18-5-6(19-9)4-7(8(14)17-3)20-21(15,16)10(11,12)13/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate?
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 336.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 10936602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).