1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate

C8H8BrO6S- — CID 20846897

IUPAC1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate
SMILESCC(OS(=O)(=O)[O-])c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H9BrO6S/c1-4(15-16(12,13)14)5-2-6(9)8(11)7(10)3-5/h2-4,10-11H,1H3,(H,12,13,14)/p-1
InChIKeyHHXDHEANJCPYRW-UHFFFAOYSA-M
MW312.12 g/mol
LogP1.40
Rot. Bonds3

About 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate

1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate (PubChem CID 20846897) has the molecular formula C8H8BrO6S- and a molecular weight of 312.12 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate.

Molecular Properties

Compound Name1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate
PubChem CID20846897
Molecular FormulaC8H8BrO6S-
Molecular Weight312.12 g/mol
Exact Mass310.92
IUPAC Name1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate
SMILESCC(OS(=O)(=O)[O-])c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H9BrO6S/c1-4(15-16(12,13)14)5-2-6(9)8(11)7(10)3-5/h2-4,10-11H,1H3,(H,12,13,14)/p-1
InChIKeyHHXDHEANJCPYRW-UHFFFAOYSA-M
XLogP1.40
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate?
The IUPAC name of 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate (CID 20846897) is 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate.
What is the SMILES notation for 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate?
The canonical SMILES for 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate is CC(OS(=O)(=O)[O-])c1cc(O)c(O)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate?
The InChIKey is HHXDHEANJCPYRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BrO6S/c1-4(15-16(12,13)14)5-2-6(9)8(11)7(10)3-5/h2-4,10-11H,1H3,(H,12,13,14)/p-1.
What are the key properties of 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate?
1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate has a molecular weight of 312.12 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate is sourced from PubChem (CID 20846897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).