[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate

C23H17NO10S — CID 101496531

IUPAC[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)c([N+](=O)[O-])c3o2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H17NO10S/c1-12-3-6-14(7-4-12)35(30,31)34-20-9-13(5-8-18(20)32-2)19-11-16(26)21-15(25)10-17(27)22(24(28)29)23(21)33-19/h3-11,25,27H,1-2H3
InChIKeyMCOFNDBULXEZGH-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.86
Rot. Bonds6

About [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate

[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 101496531) has the molecular formula C23H17NO10S and a molecular weight of 499.45 g/mol. Its IUPAC name is [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID101496531
Molecular FormulaC23H17NO10S
Molecular Weight499.45 g/mol
Exact Mass499.06
IUPAC Name[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O)c([N+](=O)[O-])c3o2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H17NO10S/c1-12-3-6-14(7-4-12)35(30,31)34-20-9-13(5-8-18(20)32-2)19-11-16(26)21-15(25)10-17(27)22(24(28)29)23(21)33-19/h3-11,25,27H,1-2H3
InChIKeyMCOFNDBULXEZGH-UHFFFAOYSA-N
XLogP3.86
TPSA166.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910
8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 165429824
[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate
CID 155301521
5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one
CID 44583489
ethyl 2-[5-(5,7-dihydroxy-4-oxo-8-propylchromen-2-yl)-2-methoxyphenoxy]acetate
CID 19065205
2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
CID 23212601
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99986406
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one;5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one;5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;methane
CID 162082533
[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium
CID 178046132
(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
7-hydroxy-8-nitro-2-(4-nitrophenyl)chromen-4-one
CID 10381816
(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 46886180

Frequently Asked Questions

What is the IUPAC name of [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 101496531) is [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1ccc(-c2cc(=O)c3c(O)cc(O)c([N+](=O)[O-])c3o2)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is MCOFNDBULXEZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO10S/c1-12-3-6-14(7-4-12)35(30,31)34-20-9-13(5-8-18(20)32-2)19-11-16(26)21-15(25)10-17(27)22(24(28)29)23(21)33-19/h3-11,25,27H,1-2H3.
What are the key properties of [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate?
[5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 499.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,7-dihydroxy-8-nitro-4-oxochromen-2-yl)-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101496531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).