2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate

C8H8Br2O6S — CID 11502039

IUPAC2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H8Br2O6S/c9-6-4(1-2-16-17(13,14)15)3-5(11)8(12)7(6)10/h3,11-12H,1-2H2,(H,13,14,15)
InChIKeyIVDRMONUQOVGSF-UHFFFAOYSA-N
MW392.02 g/mol
LogP1.98
Rot. Bonds4

About 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate

2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate (PubChem CID 11502039) has the molecular formula C8H8Br2O6S and a molecular weight of 392.02 g/mol. Its IUPAC name is 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate
PubChem CID11502039
Molecular FormulaC8H8Br2O6S
Molecular Weight392.02 g/mol
Exact Mass389.84
IUPAC Name2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H8Br2O6S/c9-6-4(1-2-16-17(13,14)15)3-5(11)8(12)7(6)10/h3,11-12H,1-2H2,(H,13,14,15)
InChIKeyIVDRMONUQOVGSF-UHFFFAOYSA-N
XLogP1.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.02
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate?
The IUPAC name of 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate (CID 11502039) is 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate?
The canonical SMILES for 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate is O=S(=O)(O)OCCc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate?
The InChIKey is IVDRMONUQOVGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2O6S/c9-6-4(1-2-16-17(13,14)15)3-5(11)8(12)7(6)10/h3,11-12H,1-2H2,(H,13,14,15).
What are the key properties of 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate?
2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate has a molecular weight of 392.02 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate is sourced from PubChem (CID 11502039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).