[4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate

C22H18F3NO5S — CID 138976207

IUPAC[4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate
SMILESO=C(N[C@H](c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)32(28,29)31-19-13-11-18(12-14-19)20(17-9-5-2-6-10-17)26-21(27)30-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,26,27)/t20-/m1/s1
InChIKeyBJOIUPKEAZNMHU-HXUWFJFHSA-N
MW465.45 g/mol
LogP4.93
Rot. Bonds7

About [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate

[4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 138976207) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate
PubChem CID138976207
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Name[4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate
SMILESO=C(N[C@H](c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C22H18F3NO5S/c23-22(24,25)32(28,29)31-19-13-11-18(12-14-19)20(17-9-5-2-6-10-17)26-21(27)30-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,26,27)/t20-/m1/s1
InChIKeyBJOIUPKEAZNMHU-HXUWFJFHSA-N
XLogP4.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate (CID 138976207) is [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate is O=C(N[C@H](c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is BJOIUPKEAZNMHU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c23-22(24,25)32(28,29)31-19-13-11-18(12-14-19)20(17-9-5-2-6-10-17)26-21(27)30-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,26,27)/t20-/m1/s1.
What are the key properties of [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate?
[4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 465.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 138976207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).