2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid

C13H15Br3O6S — CID 156666338

IUPAC2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid
SMILESCCC(Cc1c(Br)cc(Br)c(O)c1Br)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C13H15Br3O6S/c1-2-7(13(18)22-3-4-23(19,20)21)5-8-9(14)6-10(15)12(17)11(8)16/h6-7,17H,2-5H2,1H3,(H,19,20,21)
InChIKeyVVEVHYHQYJIPDV-UHFFFAOYSA-N
MW539.04 g/mol
LogP3.68
Rot. Bonds7

About 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid

2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid (PubChem CID 156666338) has the molecular formula C13H15Br3O6S and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid
PubChem CID156666338
Molecular FormulaC13H15Br3O6S
Molecular Weight539.04 g/mol
Exact Mass535.81
IUPAC Name2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid
SMILESCCC(Cc1c(Br)cc(Br)c(O)c1Br)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C13H15Br3O6S/c1-2-7(13(18)22-3-4-23(19,20)21)5-8-9(14)6-10(15)12(17)11(8)16/h6-7,17H,2-5H2,1H3,(H,19,20,21)
InChIKeyVVEVHYHQYJIPDV-UHFFFAOYSA-N
XLogP3.68
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid?
The IUPAC name of 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid (CID 156666338) is 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid?
The canonical SMILES for 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid is CCC(Cc1c(Br)cc(Br)c(O)c1Br)C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid?
The InChIKey is VVEVHYHQYJIPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3O6S/c1-2-7(13(18)22-3-4-23(19,20)21)5-8-9(14)6-10(15)12(17)11(8)16/h6-7,17H,2-5H2,1H3,(H,19,20,21).
What are the key properties of 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid?
2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid has a molecular weight of 539.04 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 156666338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).