(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate

C6H6O9S2 — CID 15126362

IUPAC(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C6H6O9S2/c7-4-1-5(14-16(8,9)10)3-6(2-4)15-17(11,12)13/h1-3,7H,(H,8,9,10)(H,11,12,13)
InChIKeyPEJQQUVATKRIPX-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.24
Rot. Bonds4

About (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate

(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate (PubChem CID 15126362) has the molecular formula C6H6O9S2 and a molecular weight of 286.24 g/mol. Its IUPAC name is (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate
PubChem CID15126362
Molecular FormulaC6H6O9S2
Molecular Weight286.24 g/mol
Exact Mass285.95
IUPAC Name(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C6H6O9S2/c7-4-1-5(14-16(8,9)10)3-6(2-4)15-17(11,12)13/h1-3,7H,(H,8,9,10)(H,11,12,13)
InChIKeyPEJQQUVATKRIPX-UHFFFAOYSA-N
XLogP-0.24
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-hydroxy-5-sulfooxyphenyl) hydrogen sulfate?
The IUPAC name of (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate (CID 15126362) is (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate.
What is the SMILES notation for (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate?
The canonical SMILES for (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate is O=S(=O)(O)Oc1cc(O)cc(OS(=O)(=O)O)c1.
What is the InChIKey of (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate?
The InChIKey is PEJQQUVATKRIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O9S2/c7-4-1-5(14-16(8,9)10)3-6(2-4)15-17(11,12)13/h1-3,7H,(H,8,9,10)(H,11,12,13).
What are the key properties of (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate?
(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate has a molecular weight of 286.24 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate is sourced from PubChem (CID 15126362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).