[2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate

C28H18F6N2O10S2 — CID 162538058

IUPAC[2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccc(Cc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(Cc4cccc([N+](=O)[O-])c4)c3)ccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C28H18F6N2O10S2/c29-27(30,31)47(41,42)45-25-9-7-19(15-21(25)11-17-3-1-5-23(13-17)35(37)38)20-8-10-26(46-48(43,44)28(32,33)34)22(16-20)12-18-4-2-6-24(14-18)36(39)40/h1-10,13-16H,11-12H2
InChIKeyFUWSLGBNHMKJGV-UHFFFAOYSA-N
MW720.58 g/mol
LogP6.81
Rot. Bonds11

About [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate

[2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 162538058) has the molecular formula C28H18F6N2O10S2 and a molecular weight of 720.58 g/mol. Its IUPAC name is [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID162538058
Molecular FormulaC28H18F6N2O10S2
Molecular Weight720.58 g/mol
Exact Mass720.03
IUPAC Name[2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccc(Cc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(Cc4cccc([N+](=O)[O-])c4)c3)ccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C28H18F6N2O10S2/c29-27(30,31)47(41,42)45-25-9-7-19(15-21(25)11-17-3-1-5-23(13-17)35(37)38)20-8-10-26(46-48(43,44)28(32,33)34)22(16-20)12-18-4-2-6-24(14-18)36(39)40/h1-10,13-16H,11-12H2
InChIKeyFUWSLGBNHMKJGV-UHFFFAOYSA-N
XLogP6.81
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.58
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (CID 162538058) is [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is O=[N+]([O-])c1cccc(Cc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(Cc4cccc([N+](=O)[O-])c4)c3)ccc2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is FUWSLGBNHMKJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N2O10S2/c29-27(30,31)47(41,42)45-25-9-7-19(15-21(25)11-17-3-1-5-23(13-17)35(37)38)20-8-10-26(46-48(43,44)28(32,33)34)22(16-20)12-18-4-2-6-24(14-18)36(39)40/h1-10,13-16H,11-12H2.
What are the key properties of [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
[2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 720.58 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-nitrophenyl)methyl]-4-[3-[(3-nitrophenyl)methyl]-4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162538058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).