2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid

C14H6BrClF4O5S — CID 177084704

IUPAC2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br
InChIInChI=1S/C14H6BrClF4O5S/c15-12-9(25-8-4-6(16)3-7(17)5-8)1-2-10(11(12)13(21)22)26(23,24)14(18,19)20/h1-5H,(H,21,22)
InChIKeyGLDMCEWAIJRRCX-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.03
Rot. Bonds4

About 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid

2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid (PubChem CID 177084704) has the molecular formula C14H6BrClF4O5S and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
PubChem CID177084704
Molecular FormulaC14H6BrClF4O5S
Molecular Weight477.61 g/mol
Exact Mass475.87
IUPAC Name2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br
InChIInChI=1S/C14H6BrClF4O5S/c15-12-9(25-8-4-6(16)3-7(17)5-8)1-2-10(11(12)13(21)22)26(23,24)14(18,19)20/h1-5H,(H,21,22)
InChIKeyGLDMCEWAIJRRCX-UHFFFAOYSA-N
XLogP5.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 123784434
(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 121269854
2-(3-chloro-5-fluorophenoxy)benzoic acid
CID 91575337
2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
4-(3-chloro-5-fluorophenoxy)-7-(fluoromethylsulfonyl)-2,3-dihydro-1H-indene
CID 122544296
4-bromo-5-(3-chloro-5-fluorophenoxy)-2,3-dihydro-1-benzothiophene
CID 144870014
7-(3-bromo-5-fluorophenoxy)-4-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,2'-1,3-dioxole]
CID 156785596
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
CID 151689812
(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
CID 162573243
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid?
The IUPAC name of 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid (CID 177084704) is 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid?
The canonical SMILES for 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid is O=C(O)c1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br.
What is the InChIKey of 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid?
The InChIKey is GLDMCEWAIJRRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrClF4O5S/c15-12-9(25-8-4-6(16)3-7(17)5-8)1-2-10(11(12)13(21)22)26(23,24)14(18,19)20/h1-5H,(H,21,22).
What are the key properties of 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid?
2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid has a molecular weight of 477.61 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid is sourced from PubChem (CID 177084704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).