[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate

C8H11F3O6S — CID 100943789

IUPAC[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
SMILESCC1(C)OC[C@@H](C(=O)COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C8H11F3O6S/c1-7(2)15-4-6(17-7)5(12)3-16-18(13,14)8(9,10)11/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyUAGRJODBRMHITG-LURJTMIESA-N
MW292.23 g/mol
LogP0.57
Rot. Bonds4

About [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate

[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate (PubChem CID 100943789) has the molecular formula C8H11F3O6S and a molecular weight of 292.23 g/mol. Its IUPAC name is [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
PubChem CID100943789
Molecular FormulaC8H11F3O6S
Molecular Weight292.23 g/mol
Exact Mass292.02
IUPAC Name[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
SMILESCC1(C)OC[C@@H](C(=O)COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C8H11F3O6S/c1-7(2)15-4-6(17-7)5(12)3-16-18(13,14)8(9,10)11/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyUAGRJODBRMHITG-LURJTMIESA-N
XLogP0.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
CID 59158516
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157243709
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-triethylsilyloxyethanone
CID 71346096
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
4-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one
CID 135039821
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
CID 68635756
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-diethyl-3-oxopropanamide
CID 23240176
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone
CID 10939096

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate (CID 100943789) is [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate is CC1(C)OC[C@@H](C(=O)COS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate?
The InChIKey is UAGRJODBRMHITG-LURJTMIESA-N. The full InChI is InChI=1S/C8H11F3O6S/c1-7(2)15-4-6(17-7)5(12)3-16-18(13,14)8(9,10)11/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate?
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate has a molecular weight of 292.23 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate is sourced from PubChem (CID 100943789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).