[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate

C36H39F3O7S — CID 90294844

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C36H39F3O7S/c1-2-32(42-23-28-15-7-3-8-16-28)34(44-25-30-19-11-5-12-20-30)35(45-26-31-21-13-6-14-22-31)33(27-46-47(40,41)36(37,38)39)43-24-29-17-9-4-10-18-29/h3-22,32-35H,2,23-27H2,1H3/t32-,33-,34-,35-/m1/s1
InChIKeyOTRUBYPJFZTATK-BAQBVXSRSA-N
MW672.76 g/mol
LogP7.60
Rot. Bonds19

About [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate

[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate (PubChem CID 90294844) has the molecular formula C36H39F3O7S and a molecular weight of 672.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate
PubChem CID90294844
Molecular FormulaC36H39F3O7S
Molecular Weight672.76 g/mol
Exact Mass672.24
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C36H39F3O7S/c1-2-32(42-23-28-15-7-3-8-16-28)34(44-25-30-19-11-5-12-20-30)35(45-26-31-21-13-6-14-22-31)33(27-46-47(40,41)36(37,38)39)43-24-29-17-9-4-10-18-29/h3-22,32-35H,2,23-27H2,1H3/t32-,33-,34-,35-/m1/s1
InChIKeyOTRUBYPJFZTATK-BAQBVXSRSA-N
XLogP7.60
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 57.60
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 [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate (CID 90294844) is [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate is CC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COS(=O)(=O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate?
The InChIKey is OTRUBYPJFZTATK-BAQBVXSRSA-N. The full InChI is InChI=1S/C36H39F3O7S/c1-2-32(42-23-28-15-7-3-8-16-28)34(44-25-30-19-11-5-12-20-30)35(45-26-31-21-13-6-14-22-31)33(27-46-47(40,41)36(37,38)39)43-24-29-17-9-4-10-18-29/h3-22,32-35H,2,23-27H2,1H3/t32-,33-,34-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate?
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate has a molecular weight of 672.76 g/mol, XLogP of 7.60, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)heptyl] trifluoromethanesulfonate is sourced from PubChem (CID 90294844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).