(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C9H11F9O10S3 — CID 157243709

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC1(C)OCC(COS(=O)(=O)C(F)(F)F)O1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11F3O5S.C2F6O5S2/c1-6(2)13-3-5(15-6)4-14-16(11,12)7(8,9)10;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5H,3-4H2,1-2H3;
InChIKeyAVMVFMBREMYSBI-UHFFFAOYSA-N
MW546.36 g/mol
LogP1.71
Rot. Bonds5

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 157243709) has the molecular formula C9H11F9O10S3 and a molecular weight of 546.36 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID157243709
Molecular FormulaC9H11F9O10S3
Molecular Weight546.36 g/mol
Exact Mass545.94
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC1(C)OCC(COS(=O)(=O)C(F)(F)F)O1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11F3O5S.C2F6O5S2/c1-6(2)13-3-5(15-6)4-14-16(11,12)7(8,9)10;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5H,3-4H2,1-2H3;
InChIKeyAVMVFMBREMYSBI-UHFFFAOYSA-N
XLogP1.71
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
[(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]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789
tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 21357616
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate
CID 89253347
2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
CID 126562588
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 86615867
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 87931343
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2,2-trifluoro-N-(2-oxopropyl)acetamide
CID 175095452
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 157243709) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is CC1(C)OCC(COS(=O)(=O)C(F)(F)F)O1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is AVMVFMBREMYSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O5S.C2F6O5S2/c1-6(2)13-3-5(15-6)4-14-16(11,12)7(8,9)10;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5H,3-4H2,1-2H3;.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 546.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 157243709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).