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

C16H13BrF3NO7S — CID 155597867

IUPACmethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2OC)c1O
InChIInChI=1S/C16H13BrF3NO7S/c1-26-12-4-3-8(17)5-13(12)29(24,25)21-11-7-9(28-16(18,19)20)6-10(14(11)22)15(23)27-2/h3-7,21-22H,1-2H3
InChIKeyWWTLNJIBRWZWKJ-UHFFFAOYSA-N
MW500.25 g/mol
LogP3.65
Rot. Bonds6

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

methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate (PubChem CID 155597867) has the molecular formula C16H13BrF3NO7S and a molecular weight of 500.25 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
PubChem CID155597867
Molecular FormulaC16H13BrF3NO7S
Molecular Weight500.25 g/mol
Exact Mass498.95
IUPAC Namemethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2OC)c1O
InChIInChI=1S/C16H13BrF3NO7S/c1-26-12-4-3-8(17)5-13(12)29(24,25)21-11-7-9(28-16(18,19)20)6-10(14(11)22)15(23)27-2/h3-7,21-22H,1-2H3
InChIKeyWWTLNJIBRWZWKJ-UHFFFAOYSA-N
XLogP3.65
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.25
LogP ≤ 53.65
H-Bond Donors ≤ 52
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-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate (CID 155597867) is methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2OC)c1O.
What is the InChIKey of methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
The InChIKey is WWTLNJIBRWZWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO7S/c1-26-12-4-3-8(17)5-13(12)29(24,25)21-11-7-9(28-16(18,19)20)6-10(14(11)22)15(23)27-2/h3-7,21-22H,1-2H3.
What are the key properties of methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate?
methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate has a molecular weight of 500.25 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 155597867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).