(3,5-dihydroxyphenyl) sulfate

C6H5O6S- — CID 171119883

IUPAC(3,5-dihydroxyphenyl) sulfate
SMILESO=S(=O)([O-])Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O6S/c7-4-1-5(8)3-6(2-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1
InChIKeyZHCYTZSSXHYZLL-UHFFFAOYSA-M
MW205.17 g/mol
LogP-0.06
Rot. Bonds2

About (3,5-dihydroxyphenyl) sulfate

(3,5-dihydroxyphenyl) sulfate (PubChem CID 171119883) has the molecular formula C6H5O6S- and a molecular weight of 205.17 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl) sulfate.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl) sulfate
PubChem CID171119883
Molecular FormulaC6H5O6S-
Molecular Weight205.17 g/mol
Exact Mass204.98
IUPAC Name(3,5-dihydroxyphenyl) sulfate
SMILESO=S(=O)([O-])Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O6S/c7-4-1-5(8)3-6(2-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1
InChIKeyZHCYTZSSXHYZLL-UHFFFAOYSA-M
XLogP-0.06
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3,5-dihydroxyphenyl) sulfate?
The IUPAC name of (3,5-dihydroxyphenyl) sulfate (CID 171119883) is (3,5-dihydroxyphenyl) sulfate.
What is the SMILES notation for (3,5-dihydroxyphenyl) sulfate?
The canonical SMILES for (3,5-dihydroxyphenyl) sulfate is O=S(=O)([O-])Oc1cc(O)cc(O)c1.
What is the InChIKey of (3,5-dihydroxyphenyl) sulfate?
The InChIKey is ZHCYTZSSXHYZLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O6S/c7-4-1-5(8)3-6(2-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1.
What are the key properties of (3,5-dihydroxyphenyl) sulfate?
(3,5-dihydroxyphenyl) sulfate has a molecular weight of 205.17 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxyphenyl) sulfate is sourced from PubChem (CID 171119883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).