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

C9H13F3O7S — CID 101418726

IUPACmethyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H13F3O7S/c1-8(2)17-4-5(18-8)6(7(13)16-3)19-20(14,15)9(10,11)12/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyQOTALJRVDSIPAG-WDSKDSINSA-N
MW322.26 g/mol
LogP0.55
Rot. Bonds4

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

methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 101418726) has the molecular formula C9H13F3O7S and a molecular weight of 322.26 g/mol. Its IUPAC name is methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
PubChem CID101418726
Molecular FormulaC9H13F3O7S
Molecular Weight322.26 g/mol
Exact Mass322.03
IUPAC Namemethyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H13F3O7S/c1-8(2)17-4-5(18-8)6(7(13)16-3)19-20(14,15)9(10,11)12/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyQOTALJRVDSIPAG-WDSKDSINSA-N
XLogP0.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate (CID 101418726) is methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate is COC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is QOTALJRVDSIPAG-WDSKDSINSA-N. The full InChI is InChI=1S/C9H13F3O7S/c1-8(2)17-4-5(18-8)6(7(13)16-3)19-20(14,15)9(10,11)12/h5-6H,4H2,1-3H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate?
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 322.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 101418726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).