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

C15H11BrF3NO7S — CID 155597842

IUPACmethyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H11BrF3NO7S/c1-26-14(23)9-5-8(27-15(17,18)19)6-10(13(9)22)20-28(24,25)12-4-7(16)2-3-11(12)21/h2-6,20-22H,1H3
InChIKeyGGUXYVMFNJRUQY-UHFFFAOYSA-N
MW486.22 g/mol
LogP3.35
Rot. Bonds5

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

methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate (PubChem CID 155597842) has the molecular formula C15H11BrF3NO7S and a molecular weight of 486.22 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
PubChem CID155597842
Molecular FormulaC15H11BrF3NO7S
Molecular Weight486.22 g/mol
Exact Mass484.94
IUPAC Namemethyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H11BrF3NO7S/c1-26-14(23)9-5-8(27-15(17,18)19)6-10(13(9)22)20-28(24,25)12-4-7(16)2-3-11(12)21/h2-6,20-22H,1H3
InChIKeyGGUXYVMFNJRUQY-UHFFFAOYSA-N
XLogP3.35
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.22
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate (CID 155597842) is methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The InChIKey is GGUXYVMFNJRUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO7S/c1-26-14(23)9-5-8(27-15(17,18)19)6-10(13(9)22)20-28(24,25)12-4-7(16)2-3-11(12)21/h2-6,20-22H,1H3.
What are the key properties of methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate has a molecular weight of 486.22 g/mol, XLogP of 3.35, 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-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 155597842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).