3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid

C18H14Br4O8S — CID 101288486

IUPAC3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
SMILESO=C(O)CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCCC(=O)O)c(Br)c2)cc1Br
InChIInChI=1S/C18H14Br4O8S/c19-11-5-9(6-12(20)17(11)29-3-1-15(23)24)31(27,28)10-7-13(21)18(14(22)8-10)30-4-2-16(25)26/h5-8H,1-4H2,(H,23,24)(H,25,26)
InChIKeyNGKDNMOYQOJDRY-UHFFFAOYSA-N
MW709.98 g/mol
LogP5.28
Rot. Bonds10

About 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid

3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid (PubChem CID 101288486) has the molecular formula C18H14Br4O8S and a molecular weight of 709.98 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
PubChem CID101288486
Molecular FormulaC18H14Br4O8S
Molecular Weight709.98 g/mol
Exact Mass705.71
IUPAC Name3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
SMILESO=C(O)CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCCC(=O)O)c(Br)c2)cc1Br
InChIInChI=1S/C18H14Br4O8S/c19-11-5-9(6-12(20)17(11)29-3-1-15(23)24)31(27,28)10-7-13(21)18(14(22)8-10)30-4-2-16(25)26/h5-8H,1-4H2,(H,23,24)(H,25,26)
InChIKeyNGKDNMOYQOJDRY-UHFFFAOYSA-N
XLogP5.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol
CID 139790389
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
CID 81268857
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
3-(3-bromo-4-sulfamoylphenoxy)propanoic acid
CID 63841466
2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
CID 139784922
1-phenyl-3-(2,4,6-tribromophenoxy)propan-1-one
CID 116692098
2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate
CID 3854389
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
CID 59745424
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid?
The IUPAC name of 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid (CID 101288486) is 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid.
What is the SMILES notation for 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid?
The canonical SMILES for 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid is O=C(O)CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OCCC(=O)O)c(Br)c2)cc1Br.
What is the InChIKey of 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid?
The InChIKey is NGKDNMOYQOJDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br4O8S/c19-11-5-9(6-12(20)17(11)29-3-1-15(23)24)31(27,28)10-7-13(21)18(14(22)8-10)30-4-2-16(25)26/h5-8H,1-4H2,(H,23,24)(H,25,26).
What are the key properties of 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid?
3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid has a molecular weight of 709.98 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid is sourced from PubChem (CID 101288486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).