(3-hydroxyphenyl) hydrogen sulfate

C6H6O5S — CID 20573881

IUPAC(3-hydroxyphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(O)c1
InChIInChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChIKeyQQOGTJREOAHYMT-UHFFFAOYSA-N
MW190.18 g/mol
LogP0.57
Rot. Bonds2

About (3-hydroxyphenyl) hydrogen sulfate

(3-hydroxyphenyl) hydrogen sulfate (PubChem CID 20573881) has the molecular formula C6H6O5S and a molecular weight of 190.18 g/mol. Its IUPAC name is (3-hydroxyphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-hydroxyphenyl) hydrogen sulfate
PubChem CID20573881
Molecular FormulaC6H6O5S
Molecular Weight190.18 g/mol
Exact Mass189.99
IUPAC Name(3-hydroxyphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(O)c1
InChIInChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChIKeyQQOGTJREOAHYMT-UHFFFAOYSA-N
XLogP0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3-hydroxyphenyl) hydrogen sulfate?
The IUPAC name of (3-hydroxyphenyl) hydrogen sulfate (CID 20573881) is (3-hydroxyphenyl) hydrogen sulfate.
What is the SMILES notation for (3-hydroxyphenyl) hydrogen sulfate?
The canonical SMILES for (3-hydroxyphenyl) hydrogen sulfate is O=S(=O)(O)Oc1cccc(O)c1.
What is the InChIKey of (3-hydroxyphenyl) hydrogen sulfate?
The InChIKey is QQOGTJREOAHYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10).
What are the key properties of (3-hydroxyphenyl) hydrogen sulfate?
(3-hydroxyphenyl) hydrogen sulfate has a molecular weight of 190.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) hydrogen sulfate is sourced from PubChem (CID 20573881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).