3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid

C14H9BrF3NO6S — CID 155534418

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H9BrF3NO6S/c15-8-1-2-11(20)12(5-8)26(23,24)19-9-3-7(13(21)22)4-10(6-9)25-14(16,17)18/h1-6,19-20H,(H,21,22)
InChIKeyPAORABHCETVZBY-UHFFFAOYSA-N
MW456.19 g/mol
LogP3.55
Rot. Bonds5

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 155534418) has the molecular formula C14H9BrF3NO6S and a molecular weight of 456.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid
PubChem CID155534418
Molecular FormulaC14H9BrF3NO6S
Molecular Weight456.19 g/mol
Exact Mass454.93
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H9BrF3NO6S/c15-8-1-2-11(20)12(5-8)26(23,24)19-9-3-7(13(21)22)4-10(6-9)25-14(16,17)18/h1-6,19-20H,(H,21,22)
InChIKeyPAORABHCETVZBY-UHFFFAOYSA-N
XLogP3.55
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.19
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-Bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 155561018
Ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]benzoate
CID 8823798
2-{[(5-Bromo-2-methoxyphenyl)sulfonyl]amino}benzoic acid
CID 16004594
5-[(3-Bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid
CID 51118449
3-[(5-Bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
CID 55995653
Methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
CID 155597842
Methyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
CID 155597867
3-[(5-Bromo-2-hydroxy-3-propylphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 155597896
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide
CID 155597916
Methyl 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoate
CID 155597952
2-[[3-[(5-Bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoyl]amino]acetic acid
CID 155597959
3-[[5-Bromo-2-hydroxy-3-(3-hydroxypropyl)phenyl]sulfonylamino]-2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 155597991

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid (CID 155534418) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is PAORABHCETVZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO6S/c15-8-1-2-11(20)12(5-8)26(23,24)19-9-3-7(13(21)22)4-10(6-9)25-14(16,17)18/h1-6,19-20H,(H,21,22).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 456.19 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 155534418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).