[3-(4-methylphenoxy)phenyl] dihydrogen phosphate

C13H13O5P — CID 19105360

IUPAC[3-(4-methylphenoxy)phenyl] dihydrogen phosphate
SMILESCc1ccc(Oc2cccc(OP(=O)(O)O)c2)cc1
InChIInChI=1S/C13H13O5P/c1-10-5-7-11(8-6-10)17-12-3-2-4-13(9-12)18-19(14,15)16/h2-9H,1H3,(H2,14,15,16)
InChIKeyRRLCIKDACRAVAO-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.26
Rot. Bonds4

About [3-(4-methylphenoxy)phenyl] dihydrogen phosphate

[3-(4-methylphenoxy)phenyl] dihydrogen phosphate (PubChem CID 19105360) has the molecular formula C13H13O5P and a molecular weight of 280.22 g/mol. Its IUPAC name is [3-(4-methylphenoxy)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(4-methylphenoxy)phenyl] dihydrogen phosphate
PubChem CID19105360
Molecular FormulaC13H13O5P
Molecular Weight280.22 g/mol
Exact Mass280.05
IUPAC Name[3-(4-methylphenoxy)phenyl] dihydrogen phosphate
SMILESCc1ccc(Oc2cccc(OP(=O)(O)O)c2)cc1
InChIInChI=1S/C13H13O5P/c1-10-5-7-11(8-6-10)17-12-3-2-4-13(9-12)18-19(14,15)16/h2-9H,1H3,(H2,14,15,16)
InChIKeyRRLCIKDACRAVAO-UHFFFAOYSA-N
XLogP3.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217
(4-methylphenyl) dihydrogen phosphate;1,2-xylene
CID 175436066
(3-phosphonooxyphenyl) phosphate
CID 20547233
4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
CID 174332616
4-[3-[4-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 174332614
[4-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 20682561
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 159470463
[3-(4-methylphenoxy)phenyl]boronic acid
CID 163253669
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
(3-phosphonooxyphenyl) propanoate
CID 174701500

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenoxy)phenyl] dihydrogen phosphate?
The IUPAC name of [3-(4-methylphenoxy)phenyl] dihydrogen phosphate (CID 19105360) is [3-(4-methylphenoxy)phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-(4-methylphenoxy)phenyl] dihydrogen phosphate?
The canonical SMILES for [3-(4-methylphenoxy)phenyl] dihydrogen phosphate is Cc1ccc(Oc2cccc(OP(=O)(O)O)c2)cc1.
What is the InChIKey of [3-(4-methylphenoxy)phenyl] dihydrogen phosphate?
The InChIKey is RRLCIKDACRAVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O5P/c1-10-5-7-11(8-6-10)17-12-3-2-4-13(9-12)18-19(14,15)16/h2-9H,1H3,(H2,14,15,16).
What are the key properties of [3-(4-methylphenoxy)phenyl] dihydrogen phosphate?
[3-(4-methylphenoxy)phenyl] dihydrogen phosphate has a molecular weight of 280.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenoxy)phenyl] dihydrogen phosphate is sourced from PubChem (CID 19105360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).