[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium

C19H20FNO8S — CID 178046132

IUPAC[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium
SMILESC[N+](C)(C)C.O=c1cc(-c2ccc(F)cc2)oc2c(OS(=O)(=O)[O-])c(O)cc(O)c12
InChIInChI=1S/C15H9FO8S.C4H12N/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(15(13)23-12)24-25(20,21)22;1-5(2,3)4/h1-6,17,19H,(H,20,21,22);1-4H3/q;+1/p-1
InChIKeyKFIOGGVYYYLOGW-UHFFFAOYSA-M
MW441.43 g/mol
LogP2.17
Rot. Bonds3

About [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium

[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium (PubChem CID 178046132) has the molecular formula C19H20FNO8S and a molecular weight of 441.43 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium
PubChem CID178046132
Molecular FormulaC19H20FNO8S
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Name[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium
SMILESC[N+](C)(C)C.O=c1cc(-c2ccc(F)cc2)oc2c(OS(=O)(=O)[O-])c(O)cc(O)c12
InChIInChI=1S/C15H9FO8S.C4H12N/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(15(13)23-12)24-25(20,21)22;1-5(2,3)4/h1-6,17,19H,(H,20,21,22);1-4H3/q;+1/p-1
InChIKeyKFIOGGVYYYLOGW-UHFFFAOYSA-M
XLogP2.17
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[5,7-dihydroxy-2-(3-methylphenyl)-4-oxochromen-8-yl] hydrogen sulfate
CID 155301521
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
CID 5281703
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one;hydrochloride
CID 175431329
3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione
CID 172693463
2-(4-fluorophenyl)-5-hydroxy-7-methoxy-8-pyrrolidin-1-ylchromen-4-one
CID 155301479
5,7-dihydroxy-2-[4-(5-hydroxypentyl)phenyl]-8-methoxychromen-4-one
CID 164597629
4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one
CID 175310739
7-hydroxy-8-methoxy-4-oxo-2-phenylchromen-5-olate
CID 86289529
8-cyclopentyloxy-5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155560694
2-[4-(5-bromopentyl)phenyl]-5,7-dihydroxy-8-methoxychromen-4-one;ethane;methane
CID 164861386
4-[5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one
CID 155520387
8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163090228

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium?
The IUPAC name of [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium (CID 178046132) is [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium.
What is the SMILES notation for [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium?
The canonical SMILES for [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium is C[N+](C)(C)C.O=c1cc(-c2ccc(F)cc2)oc2c(OS(=O)(=O)[O-])c(O)cc(O)c12.
What is the InChIKey of [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium?
The InChIKey is KFIOGGVYYYLOGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9FO8S.C4H12N/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(15(13)23-12)24-25(20,21)22;1-5(2,3)4/h1-6,17,19H,(H,20,21,22);1-4H3/q;+1/p-1.
What are the key properties of [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium?
[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium has a molecular weight of 441.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium is sourced from PubChem (CID 178046132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).