(5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol

C10H19F3O7S — CID 144617421

IUPAC(5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol
SMILESCC(C)(O)O.COC1CCC(COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C7H11F3O5S.C3H8O2/c1-13-6-3-2-5(15-6)4-14-16(11,12)7(8,9)10;1-3(2,4)5/h5-6H,2-4H2,1H3;4-5H,1-2H3
InChIKeyORTSPLRADSBHBT-UHFFFAOYSA-N
MW340.32 g/mol
LogP0.71
Rot. Bonds4

About (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol

(5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol (PubChem CID 144617421) has the molecular formula C10H19F3O7S and a molecular weight of 340.32 g/mol. Its IUPAC name is (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol.

Molecular Properties

Compound Name(5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol
PubChem CID144617421
Molecular FormulaC10H19F3O7S
Molecular Weight340.32 g/mol
Exact Mass340.08
IUPAC Name(5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol
SMILESCC(C)(O)O.COC1CCC(COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C7H11F3O5S.C3H8O2/c1-13-6-3-2-5(15-6)4-14-16(11,12)7(8,9)10;1-3(2,4)5/h5-6H,2-4H2,1H3;4-5H,1-2H3
InChIKeyORTSPLRADSBHBT-UHFFFAOYSA-N
XLogP0.71
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol?
The IUPAC name of (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol (CID 144617421) is (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol.
What is the SMILES notation for (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol?
The canonical SMILES for (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol is CC(C)(O)O.COC1CCC(COS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol?
The InChIKey is ORTSPLRADSBHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O5S.C3H8O2/c1-13-6-3-2-5(15-6)4-14-16(11,12)7(8,9)10;1-3(2,4)5/h5-6H,2-4H2,1H3;4-5H,1-2H3.
What are the key properties of (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol?
(5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol has a molecular weight of 340.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol is sourced from PubChem (CID 144617421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).