[(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate

C18H15F6NO6S2 — CID 11562655

IUPAC[(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1CN(c2ccc(-c3ccccc3)cc2)C[C@@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H15F6NO6S2/c19-17(20,21)32(26,27)30-15-10-25(11-16(15)31-33(28,29)18(22,23)24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2/t15-,16-/m0/s1
InChIKeyBEXVKFHKHIHFTK-HOTGVXAUSA-N
MW519.44 g/mol
LogP3.64
Rot. Bonds6

About [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate

[(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate (PubChem CID 11562655) has the molecular formula C18H15F6NO6S2 and a molecular weight of 519.44 g/mol. Its IUPAC name is [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate
PubChem CID11562655
Molecular FormulaC18H15F6NO6S2
Molecular Weight519.44 g/mol
Exact Mass519.02
IUPAC Name[(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1CN(c2ccc(-c3ccccc3)cc2)C[C@@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H15F6NO6S2/c19-17(20,21)32(26,27)30-15-10-25(11-16(15)31-33(28,29)18(22,23)24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2/t15-,16-/m0/s1
InChIKeyBEXVKFHKHIHFTK-HOTGVXAUSA-N
XLogP3.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.64
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 [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate (CID 11562655) is [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate is O=S(=O)(O[C@H]1CN(c2ccc(-c3ccccc3)cc2)C[C@@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
The InChIKey is BEXVKFHKHIHFTK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H15F6NO6S2/c19-17(20,21)32(26,27)30-15-10-25(11-16(15)31-33(28,29)18(22,23)24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate?
[(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate has a molecular weight of 519.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(4-phenylphenyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11562655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).