[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate

C15H10O8S — CID 131837275

IUPAC[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
SMILESO=c1cc(-c2cccc(OS(=O)(=O)O)c2)oc2cc(O)c(O)cc12
InChIInChI=1S/C15H10O8S/c16-11-6-14(22-15-7-13(18)12(17)5-10(11)15)8-2-1-3-9(4-8)23-24(19,20)21/h1-7,17-18H,(H,19,20,21)
InChIKeyHTMJERMSXPRBSC-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.05
Rot. Bonds3

About [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate

[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate (PubChem CID 131837275) has the molecular formula C15H10O8S and a molecular weight of 350.30 g/mol. Its IUPAC name is [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
PubChem CID131837275
Molecular FormulaC15H10O8S
Molecular Weight350.30 g/mol
Exact Mass350.01
IUPAC Name[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
SMILESO=c1cc(-c2cccc(OS(=O)(=O)O)c2)oc2cc(O)c(O)cc12
InChIInChI=1S/C15H10O8S/c16-11-6-14(22-15-7-13(18)12(17)5-10(11)15)8-2-1-3-9(4-8)23-24(19,20)21/h1-7,17-18H,(H,19,20,21)
InChIKeyHTMJERMSXPRBSC-UHFFFAOYSA-N
XLogP2.05
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The IUPAC name of [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate (CID 131837275) is [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate.
What is the SMILES notation for [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The canonical SMILES for [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate is O=c1cc(-c2cccc(OS(=O)(=O)O)c2)oc2cc(O)c(O)cc12.
What is the InChIKey of [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The InChIKey is HTMJERMSXPRBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O8S/c16-11-6-14(22-15-7-13(18)12(17)5-10(11)15)8-2-1-3-9(4-8)23-24(19,20)21/h1-7,17-18H,(H,19,20,21).
What are the key properties of [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate has a molecular weight of 350.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate is sourced from PubChem (CID 131837275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).