6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one

C12H12ClO6P — CID 10870873

IUPAC6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one
SMILESCOP(=O)(OC)C(O)c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H12ClO6P/c1-17-20(16,18-2)12(15)9-6-19-10-4-3-7(13)5-8(10)11(9)14/h3-6,12,15H,1-2H3
InChIKeyDZAXTHPXJXZWBF-UHFFFAOYSA-N
MW318.65 g/mol
LogP2.92
Rot. Bonds4

About 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one

6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one (PubChem CID 10870873) has the molecular formula C12H12ClO6P and a molecular weight of 318.65 g/mol. Its IUPAC name is 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one
PubChem CID10870873
Molecular FormulaC12H12ClO6P
Molecular Weight318.65 g/mol
Exact Mass318.01
IUPAC Name6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one
SMILESCOP(=O)(OC)C(O)c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H12ClO6P/c1-17-20(16,18-2)12(15)9-6-19-10-4-3-7(13)5-8(10)11(9)14/h3-6,12,15H,1-2H3
InChIKeyDZAXTHPXJXZWBF-UHFFFAOYSA-N
XLogP2.92
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[hydroxy(pyridin-2-yl)methyl]chromen-4-one
CID 54672033
3-but-2-ynyl-6-chlorochromen-4-one
CID 10847215
6-chloro-3-(4-fluoro-3-methylphenyl)chromen-4-one
CID 24720654
6-chlorochromen-4-one;ethane
CID 174636561
3-[(4-chlorophenyl)-hydroxymethyl]chromen-4-one
CID 102296183
6-chloro-3-(3-ethoxyphenyl)chromen-4-one
CID 24720651
5-chloro-3-(methoxymethyl)-1-benzofuran
CID 117174343
2-(6-chloro-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 102452624
diethyl 2-[(6-chloro-4-oxochromen-3-yl)methylidene]propanedioate
CID 15625837
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
2-(5-chloro-1-benzofuran-3-yl)acetate
CID 9158984
[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate
CID 139223123

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one?
The IUPAC name of 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one (CID 10870873) is 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one.
What is the SMILES notation for 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one?
The canonical SMILES for 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one is COP(=O)(OC)C(O)c1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one?
The InChIKey is DZAXTHPXJXZWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClO6P/c1-17-20(16,18-2)12(15)9-6-19-10-4-3-7(13)5-8(10)11(9)14/h3-6,12,15H,1-2H3.
What are the key properties of 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one?
6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one has a molecular weight of 318.65 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one is sourced from PubChem (CID 10870873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).