methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate

C15H10BrF4NO7S — CID 155597952

IUPACmethyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(F)c2O)c1O
InChIInChI=1S/C15H10BrF4NO7S/c1-27-14(24)8-4-7(28-15(18,19)20)5-10(12(8)22)21-29(25,26)11-3-6(16)2-9(17)13(11)23/h2-5,21-23H,1H3
InChIKeyFTXPPVFCMKGGGY-UHFFFAOYSA-N
MW504.21 g/mol
LogP3.49
Rot. Bonds5

About methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate

methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate (PubChem CID 155597952) has the molecular formula C15H10BrF4NO7S and a molecular weight of 504.21 g/mol. Its IUPAC name is methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
PubChem CID155597952
Molecular FormulaC15H10BrF4NO7S
Molecular Weight504.21 g/mol
Exact Mass502.93
IUPAC Namemethyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(F)c2O)c1O
InChIInChI=1S/C15H10BrF4NO7S/c1-27-14(24)8-4-7(28-15(18,19)20)5-10(12(8)22)21-29(25,26)11-3-6(16)2-9(17)13(11)23/h2-5,21-23H,1H3
InChIKeyFTXPPVFCMKGGGY-UHFFFAOYSA-N
XLogP3.49
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.21
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate 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 methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate (CID 155597952) is methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(F)c2O)c1O.
What is the InChIKey of methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The InChIKey is FTXPPVFCMKGGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF4NO7S/c1-27-14(24)8-4-7(28-15(18,19)20)5-10(12(8)22)21-29(25,26)11-3-6(16)2-9(17)13(11)23/h2-5,21-23H,1H3.
What are the key properties of methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate has a molecular weight of 504.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 155597952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).