[3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate

C21H21F3O7S — CID 135077853

IUPAC[3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1C2COC(O2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O7S/c22-21(23,24)32(25,26)31-17-16-13-29-20(30-16)19(28-12-15-9-5-2-6-10-15)18(17)27-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2
InChIKeySFBUFDUSNSLSGS-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.15
Rot. Bonds8

About [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate

[3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate (PubChem CID 135077853) has the molecular formula C21H21F3O7S and a molecular weight of 474.45 g/mol. Its IUPAC name is [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate
PubChem CID135077853
Molecular FormulaC21H21F3O7S
Molecular Weight474.45 g/mol
Exact Mass474.10
IUPAC Name[3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1C2COC(O2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O7S/c22-21(23,24)32(25,26)31-17-16-13-29-20(30-16)19(28-12-15-9-5-2-6-10-15)18(17)27-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2
InChIKeySFBUFDUSNSLSGS-UHFFFAOYSA-N
XLogP3.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate (CID 135077853) is [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate is O=S(=O)(OC1C2COC(O2)C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate?
The InChIKey is SFBUFDUSNSLSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O7S/c22-21(23,24)32(25,26)31-17-16-13-29-20(30-16)19(28-12-15-9-5-2-6-10-15)18(17)27-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2.
What are the key properties of [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate?
[3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate has a molecular weight of 474.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135077853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).