(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate

C25H24O8P2 — CID 175331630

IUPAC(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
SMILESCc1ccccc1OP(=O)(O)O.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H15O4P.C7H9O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)11-12(8,9)10/h1-15H;2-5H,1H3,(H2,8,9,10)
InChIKeyGYZYLTRCWGWJFJ-UHFFFAOYSA-N
MW514.41 g/mol
LogP6.80
Rot. Bonds8

About (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate

(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate (PubChem CID 175331630) has the molecular formula C25H24O8P2 and a molecular weight of 514.41 g/mol. Its IUPAC name is (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate.

Molecular Properties

Compound Name(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
PubChem CID175331630
Molecular FormulaC25H24O8P2
Molecular Weight514.41 g/mol
Exact Mass514.09
IUPAC Name(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
SMILESCc1ccccc1OP(=O)(O)O.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H15O4P.C7H9O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)11-12(8,9)10/h1-15H;2-5H,1H3,(H2,8,9,10)
InChIKeyGYZYLTRCWGWJFJ-UHFFFAOYSA-N
XLogP6.80
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylphenyl) phenyl phosphate
CID 14618640
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
CID 174515144
CID 174515144
strontium;hydride;tris(2-methylphenyl) phosphate
CID 174594378
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
CID 174892431
CID 131875092
CID 131875092
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
2-methylpropane;triphenyl phosphate
CID 91193965

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate?
The IUPAC name of (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate (CID 175331630) is (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate.
What is the SMILES notation for (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate?
The canonical SMILES for (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate is Cc1ccccc1OP(=O)(O)O.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate?
The InChIKey is GYZYLTRCWGWJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O4P.C7H9O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)11-12(8,9)10/h1-15H;2-5H,1H3,(H2,8,9,10).
What are the key properties of (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate?
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate has a molecular weight of 514.41 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) dihydrogen phosphate;triphenyl phosphate is sourced from PubChem (CID 175331630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).