ethoxy (3-methylphenyl) hydrogen phosphate

C9H13O5P — CID 172816052

IUPACethoxy (3-methylphenyl) hydrogen phosphate
SMILESCCOOP(=O)(O)Oc1cccc(C)c1
InChIInChI=1S/C9H13O5P/c1-3-12-14-15(10,11)13-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,10,11)
InChIKeySUYXXLOGVUEYOL-UHFFFAOYSA-N
MW232.17 g/mol
LogP2.44
Rot. Bonds5

About ethoxy (3-methylphenyl) hydrogen phosphate

ethoxy (3-methylphenyl) hydrogen phosphate (PubChem CID 172816052) has the molecular formula C9H13O5P and a molecular weight of 232.17 g/mol. Its IUPAC name is ethoxy (3-methylphenyl) hydrogen phosphate.

Molecular Properties

Compound Nameethoxy (3-methylphenyl) hydrogen phosphate
PubChem CID172816052
Molecular FormulaC9H13O5P
Molecular Weight232.17 g/mol
Exact Mass232.05
IUPAC Nameethoxy (3-methylphenyl) hydrogen phosphate
SMILESCCOOP(=O)(O)Oc1cccc(C)c1
InChIInChI=1S/C9H13O5P/c1-3-12-14-15(10,11)13-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,10,11)
InChIKeySUYXXLOGVUEYOL-UHFFFAOYSA-N
XLogP2.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
1-bis(3-methylphenoxy)phosphorylpropan-2-one
CID 176899412
hydroxy-methyl-(3-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 21154482
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
CID 71383172
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688
[3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate
CID 21263253
2-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 17140856
methyl (3-methylphenyl) phenyl phosphate
CID 21410402

Frequently Asked Questions

What is the IUPAC name of ethoxy (3-methylphenyl) hydrogen phosphate?
The IUPAC name of ethoxy (3-methylphenyl) hydrogen phosphate (CID 172816052) is ethoxy (3-methylphenyl) hydrogen phosphate.
What is the SMILES notation for ethoxy (3-methylphenyl) hydrogen phosphate?
The canonical SMILES for ethoxy (3-methylphenyl) hydrogen phosphate is CCOOP(=O)(O)Oc1cccc(C)c1.
What is the InChIKey of ethoxy (3-methylphenyl) hydrogen phosphate?
The InChIKey is SUYXXLOGVUEYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O5P/c1-3-12-14-15(10,11)13-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,10,11).
What are the key properties of ethoxy (3-methylphenyl) hydrogen phosphate?
ethoxy (3-methylphenyl) hydrogen phosphate has a molecular weight of 232.17 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy (3-methylphenyl) hydrogen phosphate is sourced from PubChem (CID 172816052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).