(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate

C7H6F3NO4S — CID 145133323

IUPAC(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate
SMILESNc1ccc(OS(=O)(=O)C(F)(F)F)cc1O
InChIInChI=1S/C7H6F3NO4S/c8-7(9,10)16(13,14)15-4-1-2-5(11)6(12)3-4/h1-3,12H,11H2
InChIKeyXOVXYUDZTBTNNJ-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.20
Rot. Bonds2

About (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate

(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate (PubChem CID 145133323) has the molecular formula C7H6F3NO4S and a molecular weight of 257.19 g/mol. Its IUPAC name is (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate
PubChem CID145133323
Molecular FormulaC7H6F3NO4S
Molecular Weight257.19 g/mol
Exact Mass257.00
IUPAC Name(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate
SMILESNc1ccc(OS(=O)(=O)C(F)(F)F)cc1O
InChIInChI=1S/C7H6F3NO4S/c8-7(9,10)16(13,14)15-4-1-2-5(11)6(12)3-4/h1-3,12H,11H2
InChIKeyXOVXYUDZTBTNNJ-UHFFFAOYSA-N
XLogP1.20
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate (CID 145133323) is (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate is Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1O.
What is the InChIKey of (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate?
The InChIKey is XOVXYUDZTBTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO4S/c8-7(9,10)16(13,14)15-4-1-2-5(11)6(12)3-4/h1-3,12H,11H2.
What are the key properties of (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate?
(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate has a molecular weight of 257.19 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-hydroxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 145133323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).