2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid

C16H12BrF3N2O8S — CID 155597959

IUPAC2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C16H12BrF3N2O8S/c17-7-1-2-11(23)12(3-7)31(28,29)22-10-5-8(30-16(18,19)20)4-9(14(10)26)15(27)21-6-13(24)25/h1-5,22-23,26H,6H2,(H,21,27)(H,24,25)
InChIKeyBMRHPNGYEHACCW-UHFFFAOYSA-N
MW529.24 g/mol
LogP2.37
Rot. Bonds7

About 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid

2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid (PubChem CID 155597959) has the molecular formula C16H12BrF3N2O8S and a molecular weight of 529.24 g/mol. Its IUPAC name is 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid
PubChem CID155597959
Molecular FormulaC16H12BrF3N2O8S
Molecular Weight529.24 g/mol
Exact Mass527.94
IUPAC Name2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C16H12BrF3N2O8S/c17-7-1-2-11(23)12(3-7)31(28,29)22-10-5-8(30-16(18,19)20)4-9(14(10)26)15(27)21-6-13(24)25/h1-5,22-23,26H,6H2,(H,21,27)(H,24,25)
InChIKeyBMRHPNGYEHACCW-UHFFFAOYSA-N
XLogP2.37
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.24
LogP ≤ 52.37
H-Bond Donors ≤ 55
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 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid (CID 155597959) is 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid?
The InChIKey is BMRHPNGYEHACCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O8S/c17-7-1-2-11(23)12(3-7)31(28,29)22-10-5-8(30-16(18,19)20)4-9(14(10)26)15(27)21-6-13(24)25/h1-5,22-23,26H,6H2,(H,21,27)(H,24,25).
What are the key properties of 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid?
2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid has a molecular weight of 529.24 g/mol, XLogP of 2.37, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 155597959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).