tris(3-methylphenyl) phosphate

C21H21O4P — CID 11232

IUPACtris(3-methylphenyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1
InChIInChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
InChIKeyRMLPZKRPSQVRAB-UHFFFAOYSA-N
MW368.37 g/mol
LogP6.26
Rot. Bonds6

About tris(3-methylphenyl) phosphate

tris(3-methylphenyl) phosphate (PubChem CID 11232) has the molecular formula C21H21O4P and a molecular weight of 368.37 g/mol. Its IUPAC name is tris(3-methylphenyl) phosphate.

Molecular Properties

Compound Nametris(3-methylphenyl) phosphate
PubChem CID11232
Molecular FormulaC21H21O4P
Molecular Weight368.37 g/mol
Exact Mass368.12
IUPAC Nametris(3-methylphenyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1
InChIInChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
InChIKeyRMLPZKRPSQVRAB-UHFFFAOYSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.37
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(3-methylphenyl) phosphate?
The IUPAC name of tris(3-methylphenyl) phosphate (CID 11232) is tris(3-methylphenyl) phosphate.
What is the SMILES notation for tris(3-methylphenyl) phosphate?
The canonical SMILES for tris(3-methylphenyl) phosphate is Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1.
What is the InChIKey of tris(3-methylphenyl) phosphate?
The InChIKey is RMLPZKRPSQVRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3.
What are the key properties of tris(3-methylphenyl) phosphate?
tris(3-methylphenyl) phosphate has a molecular weight of 368.37 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methylphenyl) phosphate is sourced from PubChem (CID 11232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).