[2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate

C15H12F3NO7S — CID 23538227

IUPAC[2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc([N+](=O)[O-])cc2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H12F3NO7S/c1-24-12-8-14(26-27(22,23)15(16,17)18)13(25-2)7-11(12)9-3-5-10(6-4-9)19(20)21/h3-8H,1-2H3
InChIKeyMJPIZIIQKBQIJC-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.51
Rot. Bonds6

About [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate

[2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate (PubChem CID 23538227) has the molecular formula C15H12F3NO7S and a molecular weight of 407.32 g/mol. Its IUPAC name is [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate
PubChem CID23538227
Molecular FormulaC15H12F3NO7S
Molecular Weight407.32 g/mol
Exact Mass407.03
IUPAC Name[2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc([N+](=O)[O-])cc2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H12F3NO7S/c1-24-12-8-14(26-27(22,23)15(16,17)18)13(25-2)7-11(12)9-3-5-10(6-4-9)19(20)21/h3-8H,1-2H3
InChIKeyMJPIZIIQKBQIJC-UHFFFAOYSA-N
XLogP3.51
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate (CID 23538227) is [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate is COc1cc(-c2ccc([N+](=O)[O-])cc2)c(OC)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is MJPIZIIQKBQIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO7S/c1-24-12-8-14(26-27(22,23)15(16,17)18)13(25-2)7-11(12)9-3-5-10(6-4-9)19(20)21/h3-8H,1-2H3.
What are the key properties of [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate?
[2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 407.32 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23538227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).