[2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate

C14H11BrF3NO5S2 — CID 135049797

IUPAC[2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cccc(OS(=O)(=O)C(F)(F)F)c2Br)cc1
InChIInChI=1S/C14H11BrF3NO5S2/c1-9-5-7-10(8-6-9)25(20,21)19-11-3-2-4-12(13(11)15)24-26(22,23)14(16,17)18/h2-8,19H,1H3
InChIKeyPDEFLPDMVJGWGU-UHFFFAOYSA-N
MW474.28 g/mol
LogP3.79
Rot. Bonds5

About [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate

[2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate (PubChem CID 135049797) has the molecular formula C14H11BrF3NO5S2 and a molecular weight of 474.28 g/mol. Its IUPAC name is [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
PubChem CID135049797
Molecular FormulaC14H11BrF3NO5S2
Molecular Weight474.28 g/mol
Exact Mass472.92
IUPAC Name[2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cccc(OS(=O)(=O)C(F)(F)F)c2Br)cc1
InChIInChI=1S/C14H11BrF3NO5S2/c1-9-5-7-10(8-6-9)25(20,21)19-11-3-2-4-12(13(11)15)24-26(22,23)14(16,17)18/h2-8,19H,1H3
InChIKeyPDEFLPDMVJGWGU-UHFFFAOYSA-N
XLogP3.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.28
LogP ≤ 53.79
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 [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate (CID 135049797) is [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)Nc2cccc(OS(=O)(=O)C(F)(F)F)c2Br)cc1.
What is the InChIKey of [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is PDEFLPDMVJGWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO5S2/c1-9-5-7-10(8-6-9)25(20,21)19-11-3-2-4-12(13(11)15)24-26(22,23)14(16,17)18/h2-8,19H,1H3.
What are the key properties of [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
[2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 474.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135049797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).