[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate

C35H35F3O8S — CID 134944296

IUPAC[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1O[C@@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C35H35F3O8S/c36-35(37,38)47(39,40)45-25-30-31(41-21-26-13-5-1-6-14-26)32(42-22-27-15-7-2-8-16-27)33(43-23-28-17-9-3-10-18-28)34(46-30)44-24-29-19-11-4-12-20-29/h1-20,30-34H,21-25H2/t30?,31-,32?,33?,34-/m1/s1
InChIKeyCNGJFLBZEFDDID-YGPYOWSRSA-N
MW672.72 g/mol
LogP6.55
Rot. Bonds15

About [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate

[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 134944296) has the molecular formula C35H35F3O8S and a molecular weight of 672.72 g/mol. Its IUPAC name is [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate
PubChem CID134944296
Molecular FormulaC35H35F3O8S
Molecular Weight672.72 g/mol
Exact Mass672.20
IUPAC Name[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1O[C@@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C35H35F3O8S/c36-35(37,38)47(39,40)45-25-30-31(41-21-26-13-5-1-6-14-26)32(42-22-27-15-7-2-8-16-27)33(43-23-28-17-9-3-10-18-28)34(46-30)44-24-29-19-11-4-12-20-29/h1-20,30-34H,21-25H2/t30?,31-,32?,33?,34-/m1/s1
InChIKeyCNGJFLBZEFDDID-YGPYOWSRSA-N
XLogP6.55
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate (CID 134944296) is [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate is O=S(=O)(OCC1O[C@@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is CNGJFLBZEFDDID-YGPYOWSRSA-N. The full InChI is InChI=1S/C35H35F3O8S/c36-35(37,38)47(39,40)45-25-30-31(41-21-26-13-5-1-6-14-26)32(42-22-27-15-7-2-8-16-27)33(43-23-28-17-9-3-10-18-28)34(46-30)44-24-29-19-11-4-12-20-29/h1-20,30-34H,21-25H2/t30?,31-,32?,33?,34-/m1/s1.
What are the key properties of [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate?
[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 672.72 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 134944296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).