2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate

C26H33O8P — CID 174787830

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate
SMILESCc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.OCC(CO)(CO)CO
InChIInChI=1S/C21H21O4P.C5H12O4/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;6-1-5(2-7,3-8)4-9/h4-15H,1-3H3;6-9H,1-4H2
InChIKeyUSHJVFBAGLYSIJ-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.20
Rot. Bonds10

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate (PubChem CID 174787830) has the molecular formula C26H33O8P and a molecular weight of 504.52 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate
PubChem CID174787830
Molecular FormulaC26H33O8P
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate
SMILESCc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.OCC(CO)(CO)CO
InChIInChI=1S/C21H21O4P.C5H12O4/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;6-1-5(2-7,3-8)4-9/h4-15H,1-3H3;6-9H,1-4H2
InChIKeyUSHJVFBAGLYSIJ-UHFFFAOYSA-N
XLogP4.20
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 174515144
CID 174515144
strontium;hydride;tris(2-methylphenyl) phosphate
CID 174594378
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
CID 174892431
bis(2-methylphenyl) phenyl phosphate
CID 14618640
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
bis(2-methylphenoxy)phosphoryl ethaneperoxoate
CID 172721615
octanoic acid;tris(2-methylphenyl) phosphate
CID 174964578
(2-methylphenoxy)-(2,2,2-trifluoroethyl)phosphinic acid
CID 154071432
2-methylpentyl bis(2-methylphenyl) phosphate
CID 154251425
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate (CID 174787830) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate is Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate?
The InChIKey is USHJVFBAGLYSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.C5H12O4/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;6-1-5(2-7,3-8)4-9/h4-15H,1-3H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate?
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate has a molecular weight of 504.52 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate is sourced from PubChem (CID 174787830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).