phosphoroso 4-methylbenzoate

C8H7O3P — CID 91387591

IUPACphosphoroso 4-methylbenzoate
SMILESCc1ccc(C(=O)OP=O)cc1
InChIInChI=1S/C8H7O3P/c1-6-2-4-7(5-3-6)8(9)11-12-10/h2-5H,1H3
InChIKeyKYQALBNUAAZLBN-UHFFFAOYSA-N
MW182.12 g/mol
LogP2.36
Rot. Bonds2

About phosphoroso 4-methylbenzoate

phosphoroso 4-methylbenzoate (PubChem CID 91387591) has the molecular formula C8H7O3P and a molecular weight of 182.12 g/mol. Its IUPAC name is phosphoroso 4-methylbenzoate.

Molecular Properties

Compound Namephosphoroso 4-methylbenzoate
PubChem CID91387591
Molecular FormulaC8H7O3P
Molecular Weight182.12 g/mol
Exact Mass182.01
IUPAC Namephosphoroso 4-methylbenzoate
SMILESCc1ccc(C(=O)OP=O)cc1
InChIInChI=1S/C8H7O3P/c1-6-2-4-7(5-3-6)8(9)11-12-10/h2-5H,1H3
InChIKeyKYQALBNUAAZLBN-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
ethane;ethyl 4-methylbenzoate
CID 142095143
iodo 4-methylbenzoate;methanamine
CID 142260547
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
carbonofluoridoyl 4-methylbenzoate
CID 143461298
indigane;4-methylbenzoic acid
CID 173230327
4-methylbenzoyl chloride
CID 13405

Frequently Asked Questions

What is the IUPAC name of phosphoroso 4-methylbenzoate?
The IUPAC name of phosphoroso 4-methylbenzoate (CID 91387591) is phosphoroso 4-methylbenzoate.
What is the SMILES notation for phosphoroso 4-methylbenzoate?
The canonical SMILES for phosphoroso 4-methylbenzoate is Cc1ccc(C(=O)OP=O)cc1.
What is the InChIKey of phosphoroso 4-methylbenzoate?
The InChIKey is KYQALBNUAAZLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O3P/c1-6-2-4-7(5-3-6)8(9)11-12-10/h2-5H,1H3.
What are the key properties of phosphoroso 4-methylbenzoate?
phosphoroso 4-methylbenzoate has a molecular weight of 182.12 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoroso 4-methylbenzoate is sourced from PubChem (CID 91387591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).