3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid

C15H10Br2O6 — CID 14785818

IUPAC3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cc2cc(Br)c(O)c(C(=O)O)c2)cc(Br)c1O
InChIInChI=1S/C15H10Br2O6/c16-10-4-6(2-8(12(10)18)14(20)21)1-7-3-9(15(22)23)13(19)11(17)5-7/h2-5,18-19H,1H2,(H,20,21)(H,22,23)
InChIKeyRWTKKSFJJZHCIL-UHFFFAOYSA-N
MW446.05 g/mol
LogP3.61
Rot. Bonds4

About 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid

3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid (PubChem CID 14785818) has the molecular formula C15H10Br2O6 and a molecular weight of 446.05 g/mol. Its IUPAC name is 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
PubChem CID14785818
Molecular FormulaC15H10Br2O6
Molecular Weight446.05 g/mol
Exact Mass443.88
IUPAC Name3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cc2cc(Br)c(O)c(C(=O)O)c2)cc(Br)c1O
InChIInChI=1S/C15H10Br2O6/c16-10-4-6(2-8(12(10)18)14(20)21)1-7-3-9(15(22)23)13(19)11(17)5-7/h2-5,18-19H,1H2,(H,20,21)(H,22,23)
InChIKeyRWTKKSFJJZHCIL-UHFFFAOYSA-N
XLogP3.61
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.05
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid (CID 14785818) is 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid is O=C(O)c1cc(Cc2cc(Br)c(O)c(C(=O)O)c2)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The InChIKey is RWTKKSFJJZHCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2O6/c16-10-4-6(2-8(12(10)18)14(20)21)1-7-3-9(15(22)23)13(19)11(17)5-7/h2-5,18-19H,1H2,(H,20,21)(H,22,23).
What are the key properties of 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid has a molecular weight of 446.05 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-bromo-5-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 14785818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).