[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate

C15H19F3O6S — CID 123946987

IUPAC[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)OC(COCc2ccccc2)C(COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C15H19F3O6S/c1-14(2)23-12(9-21-8-11-6-4-3-5-7-11)13(24-14)10-22-25(19,20)15(16,17)18/h3-7,12-13H,8-10H2,1-2H3
InChIKeyCKBSRAOARCGHKZ-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.59
Rot. Bonds7

About [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate

[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate (PubChem CID 123946987) has the molecular formula C15H19F3O6S and a molecular weight of 384.37 g/mol. Its IUPAC name is [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
PubChem CID123946987
Molecular FormulaC15H19F3O6S
Molecular Weight384.37 g/mol
Exact Mass384.09
IUPAC Name[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)OC(COCc2ccccc2)C(COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C15H19F3O6S/c1-14(2)23-12(9-21-8-11-6-4-3-5-7-11)13(24-14)10-22-25(19,20)15(16,17)18/h3-7,12-13H,8-10H2,1-2H3
InChIKeyCKBSRAOARCGHKZ-UHFFFAOYSA-N
XLogP2.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.59
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

[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 102233412
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 11004172
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate (CID 123946987) is [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate is CC1(C)OC(COCc2ccccc2)C(COS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is CKBSRAOARCGHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O6S/c1-14(2)23-12(9-21-8-11-6-4-3-5-7-11)13(24-14)10-22-25(19,20)15(16,17)18/h3-7,12-13H,8-10H2,1-2H3.
What are the key properties of [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 384.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 123946987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).