4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid

C14H13O6P — CID 71331221

IUPAC4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
SMILESCc1ccc(OP(=O)(O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H13O6P/c1-10-2-6-12(7-3-10)19-21(17,18)20-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)(H,17,18)
InChIKeyDQTWCGVIZAIWAS-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.25
Rot. Bonds5

About 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid

4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid (PubChem CID 71331221) has the molecular formula C14H13O6P and a molecular weight of 308.23 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid.

Molecular Properties

Compound Name4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
PubChem CID71331221
Molecular FormulaC14H13O6P
Molecular Weight308.23 g/mol
Exact Mass308.04
IUPAC Name4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
SMILESCc1ccc(OP(=O)(O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H13O6P/c1-10-2-6-12(7-3-10)19-21(17,18)20-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)(H,17,18)
InChIKeyDQTWCGVIZAIWAS-UHFFFAOYSA-N
XLogP3.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
CID 175308769
acetic acid;4-methylbenzoic acid
CID 68925030
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
CID 172679442
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
CID 87480708

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid?
The IUPAC name of 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid (CID 71331221) is 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid.
What is the SMILES notation for 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid?
The canonical SMILES for 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid is Cc1ccc(OP(=O)(O)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid?
The InChIKey is DQTWCGVIZAIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O6P/c1-10-2-6-12(7-3-10)19-21(17,18)20-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid?
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid has a molecular weight of 308.23 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid is sourced from PubChem (CID 71331221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).