(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid

C9H8Br2O4 — CID 142778160

IUPAC(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/t7-/m0/s1
InChIKeyKXOPOMFBWDCGJG-ZETCQYMHSA-N
MW339.97 g/mol
LogP1.91
Rot. Bonds3

About (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid (PubChem CID 142778160) has the molecular formula C9H8Br2O4 and a molecular weight of 339.97 g/mol. Its IUPAC name is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
PubChem CID142778160
Molecular FormulaC9H8Br2O4
Molecular Weight339.97 g/mol
Exact Mass337.88
IUPAC Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/t7-/m0/s1
InChIKeyKXOPOMFBWDCGJG-ZETCQYMHSA-N
XLogP1.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.97
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid (CID 142778160) is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid is O=C(O)[C@@H](O)Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid?
The InChIKey is KXOPOMFBWDCGJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid?
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid has a molecular weight of 339.97 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid is sourced from PubChem (CID 142778160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).