(4-oxochromen-7-yl) hydrogen sulfate

C9H6O6S — CID 141201790

IUPAC(4-oxochromen-7-yl) hydrogen sulfate
SMILESO=c1ccoc2cc(OS(=O)(=O)O)ccc12
InChIInChI=1S/C9H6O6S/c10-8-3-4-14-9-5-6(1-2-7(8)9)15-16(11,12)13/h1-5H,(H,11,12,13)
InChIKeyXCSFFAISQAJEJS-UHFFFAOYSA-N
MW242.21 g/mol
LogP0.97
Rot. Bonds2

About (4-oxochromen-7-yl) hydrogen sulfate

(4-oxochromen-7-yl) hydrogen sulfate (PubChem CID 141201790) has the molecular formula C9H6O6S and a molecular weight of 242.21 g/mol. Its IUPAC name is (4-oxochromen-7-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-oxochromen-7-yl) hydrogen sulfate
PubChem CID141201790
Molecular FormulaC9H6O6S
Molecular Weight242.21 g/mol
Exact Mass241.99
IUPAC Name(4-oxochromen-7-yl) hydrogen sulfate
SMILESO=c1ccoc2cc(OS(=O)(=O)O)ccc12
InChIInChI=1S/C9H6O6S/c10-8-3-4-14-9-5-6(1-2-7(8)9)15-16(11,12)13/h1-5H,(H,11,12,13)
InChIKeyXCSFFAISQAJEJS-UHFFFAOYSA-N
XLogP0.97
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-oxochromen-7-yl) acetate
CID 20979816
Daidzein 7-Sulfate Potassium Salt
CID 169436996
(4-oxochromen-7-yl) 2,2-dimethylpropanoate
CID 135075316
7-(difluoromethoxy)chromen-4-one;7-hydroxychromen-4-one
CID 159090202
(4-oxochromen-7-yl) 4-methoxybenzoate
CID 134096425
7-methoxychromen-4-one;nonane
CID 175037162
7-[(4-chlorophenyl)methoxy]chromen-4-one
CID 70702064
7-bromochromen-4-one
CID 18686752
(4-oxochromen-6-yl) acetate
CID 119082318
7-phenylchromen-4-one
CID 57034493
7-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 70491116
(3-chlorophenyl) hydrogen sulfate
CID 69041197

Frequently Asked Questions

What is the IUPAC name of (4-oxochromen-7-yl) hydrogen sulfate?
The IUPAC name of (4-oxochromen-7-yl) hydrogen sulfate (CID 141201790) is (4-oxochromen-7-yl) hydrogen sulfate.
What is the SMILES notation for (4-oxochromen-7-yl) hydrogen sulfate?
The canonical SMILES for (4-oxochromen-7-yl) hydrogen sulfate is O=c1ccoc2cc(OS(=O)(=O)O)ccc12.
What is the InChIKey of (4-oxochromen-7-yl) hydrogen sulfate?
The InChIKey is XCSFFAISQAJEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6S/c10-8-3-4-14-9-5-6(1-2-7(8)9)15-16(11,12)13/h1-5H,(H,11,12,13).
What are the key properties of (4-oxochromen-7-yl) hydrogen sulfate?
(4-oxochromen-7-yl) hydrogen sulfate has a molecular weight of 242.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxochromen-7-yl) hydrogen sulfate is sourced from PubChem (CID 141201790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).