[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate

C16H12O8S — CID 155301521

IUPAC[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate
SMILESCc1cccc(-c2cc(=O)c3c(O)cc(O)c(OS(=O)(=O)O)c3o2)c1
InChIInChI=1S/C16H12O8S/c1-8-3-2-4-9(5-8)13-7-11(18)14-10(17)6-12(19)15(16(14)23-13)24-25(20,21)22/h2-7,17,19H,1H3,(H,20,21,22)
InChIKeyMIZPUQJACRRWAQ-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.36
Rot. Bonds3

About [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate

[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate (PubChem CID 155301521) has the molecular formula C16H12O8S and a molecular weight of 364.33 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate
PubChem CID155301521
Molecular FormulaC16H12O8S
Molecular Weight364.33 g/mol
Exact Mass364.03
IUPAC Name[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate
SMILESCc1cccc(-c2cc(=O)c3c(O)cc(O)c(OS(=O)(=O)O)c3o2)c1
InChIInChI=1S/C16H12O8S/c1-8-3-2-4-9(5-8)13-7-11(18)14-10(17)6-12(19)15(16(14)23-13)24-25(20,21)22/h2-7,17,19H,1H3,(H,20,21,22)
InChIKeyMIZPUQJACRRWAQ-UHFFFAOYSA-N
XLogP2.36
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.36
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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Related Compounds

5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
CID 5281703
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one;hydrochloride
CID 175431329
[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium
CID 178046132
(2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid
CID 101130951
4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 102106371
[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131837275
7-hydroxy-8-methoxy-4-oxo-2-phenylchromen-5-olate
CID 86289529
[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 101496531
(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
CID 71563190
(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid
CID 22524314
2-(3-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933697
2,6-bis(3-methylphenyl)pyran-4-one
CID 73055523

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate?
The IUPAC name of [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate (CID 155301521) is [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate.
What is the SMILES notation for [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate?
The canonical SMILES for [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate is Cc1cccc(-c2cc(=O)c3c(O)cc(O)c(OS(=O)(=O)O)c3o2)c1.
What is the InChIKey of [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate?
The InChIKey is MIZPUQJACRRWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8S/c1-8-3-2-4-9(5-8)13-7-11(18)14-10(17)6-12(19)15(16(14)23-13)24-25(20,21)22/h2-7,17,19H,1H3,(H,20,21,22).
What are the key properties of [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate?
[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate has a molecular weight of 364.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate is sourced from PubChem (CID 155301521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).