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

C8H13F3O5S — CID 59158516

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
SMILESCC1(C)OC[C@H](CCOS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C8H13F3O5S/c1-7(2)14-5-6(16-7)3-4-15-17(12,13)8(9,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyCWFOKHSKYPNTTM-LURJTMIESA-N
MW278.25 g/mol
LogP1.39
Rot. Bonds4

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

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate (PubChem CID 59158516) has the molecular formula C8H13F3O5S and a molecular weight of 278.25 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
PubChem CID59158516
Molecular FormulaC8H13F3O5S
Molecular Weight278.25 g/mol
Exact Mass278.04
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
SMILESCC1(C)OC[C@H](CCOS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C8H13F3O5S/c1-7(2)14-5-6(16-7)3-4-15-17(12,13)8(9,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyCWFOKHSKYPNTTM-LURJTMIESA-N
XLogP1.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157243709
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 86615867
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 87931343
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 160799627
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl methanesulfonate
CID 145095983
2-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 174529412
2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91691602
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2,2-trifluoro-N-(2-oxopropyl)acetamide
CID 175095452

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate (CID 59158516) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate is CC1(C)OC[C@H](CCOS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate?
The InChIKey is CWFOKHSKYPNTTM-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F3O5S/c1-7(2)14-5-6(16-7)3-4-15-17(12,13)8(9,10)11/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate?
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate has a molecular weight of 278.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 59158516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).