(4-acetamido-3-hydroxyphenyl) hydrogen sulfate

C8H9NO6S — CID 86290013

IUPAC(4-acetamido-3-hydroxyphenyl) hydrogen sulfate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)O)cc1O
InChIInChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
InChIKeyHRLQZTOIKWEZBN-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.53
Rot. Bonds3

About (4-acetamido-3-hydroxyphenyl) hydrogen sulfate

(4-acetamido-3-hydroxyphenyl) hydrogen sulfate (PubChem CID 86290013) has the molecular formula C8H9NO6S and a molecular weight of 247.23 g/mol. Its IUPAC name is (4-acetamido-3-hydroxyphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-acetamido-3-hydroxyphenyl) hydrogen sulfate
PubChem CID86290013
Molecular FormulaC8H9NO6S
Molecular Weight247.23 g/mol
Exact Mass247.02
IUPAC Name(4-acetamido-3-hydroxyphenyl) hydrogen sulfate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)O)cc1O
InChIInChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
InChIKeyHRLQZTOIKWEZBN-UHFFFAOYSA-N
XLogP0.53
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4-acetamido-3-hydroxyphenyl) hydrogen sulfate?
The IUPAC name of (4-acetamido-3-hydroxyphenyl) hydrogen sulfate (CID 86290013) is (4-acetamido-3-hydroxyphenyl) hydrogen sulfate.
What is the SMILES notation for (4-acetamido-3-hydroxyphenyl) hydrogen sulfate?
The canonical SMILES for (4-acetamido-3-hydroxyphenyl) hydrogen sulfate is CC(=O)Nc1ccc(OS(=O)(=O)O)cc1O.
What is the InChIKey of (4-acetamido-3-hydroxyphenyl) hydrogen sulfate?
The InChIKey is HRLQZTOIKWEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14).
What are the key properties of (4-acetamido-3-hydroxyphenyl) hydrogen sulfate?
(4-acetamido-3-hydroxyphenyl) hydrogen sulfate has a molecular weight of 247.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-3-hydroxyphenyl) hydrogen sulfate is sourced from PubChem (CID 86290013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).