ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate

C12H20F3O10PS — CID 89111589

IUPACethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(COS(=O)(=O)C(F)(F)F)O[C@@H](C)C1OC(C)O1
InChIInChI=1S/C12H20F3O10PS/c1-5-20-10(16)7(2)24-26(17,6-21-27(18,19)12(13,14)15)25-8(3)11-22-9(4)23-11/h7-9,11H,5-6H2,1-4H3/t7-,8-,9?,11?,26?/m0/s1
InChIKeySLAUUNRHYNPRIT-PRFKAOQQSA-N
MW444.32 g/mol
LogP2.10
Rot. Bonds10

About ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate

ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate (PubChem CID 89111589) has the molecular formula C12H20F3O10PS and a molecular weight of 444.32 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate
PubChem CID89111589
Molecular FormulaC12H20F3O10PS
Molecular Weight444.32 g/mol
Exact Mass444.05
IUPAC Nameethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(COS(=O)(=O)C(F)(F)F)O[C@@H](C)C1OC(C)O1
InChIInChI=1S/C12H20F3O10PS/c1-5-20-10(16)7(2)24-26(17,6-21-27(18,19)12(13,14)15)25-8(3)11-22-9(4)23-11/h7-9,11H,5-6H2,1-4H3/t7-,8-,9?,11?,26?/m0/s1
InChIKeySLAUUNRHYNPRIT-PRFKAOQQSA-N
XLogP2.10
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 85433534
diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158528601
methyl(trifluoromethylsulfonyloxymethyl)phosphinic acid
CID 54262047
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
CID 58929000
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
2-methylpropyl trifluoromethanesulfonate
CID 639197
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl (2R)-2-[phenoxy(prop-2-enyl)phosphoryl]oxypropanoate
CID 91195065
ethyl 2-chlorosulfonyloxypropanoate
CID 22404718
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate (CID 89111589) is ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(COS(=O)(=O)C(F)(F)F)O[C@@H](C)C1OC(C)O1.
What is the InChIKey of ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate?
The InChIKey is SLAUUNRHYNPRIT-PRFKAOQQSA-N. The full InChI is InChI=1S/C12H20F3O10PS/c1-5-20-10(16)7(2)24-26(17,6-21-27(18,19)12(13,14)15)25-8(3)11-22-9(4)23-11/h7-9,11H,5-6H2,1-4H3/t7-,8-,9?,11?,26?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate?
ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate has a molecular weight of 444.32 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-(trifluoromethylsulfonyloxymethyl)phosphoryl]oxypropanoate is sourced from PubChem (CID 89111589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).