(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate

C17H23Br6O5P — CID 139650293

IUPAC(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCc1ccc(OOP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr)cc1
InChIInChI=1S/C17H23Br6O5P/c1-12-6-8-13(9-7-12)25-28-29(24,26-16(20,21)14(2,3)10-18)27-17(22,23)15(4,5)11-19/h6-9H,10-11H2,1-5H3
InChIKeyQSJJQECXNRUNRX-UHFFFAOYSA-N
MW817.76 g/mol
LogP9.18
Rot. Bonds11

About (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate

(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate (PubChem CID 139650293) has the molecular formula C17H23Br6O5P and a molecular weight of 817.76 g/mol. Its IUPAC name is (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate.

Molecular Properties

Compound Name(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
PubChem CID139650293
Molecular FormulaC17H23Br6O5P
Molecular Weight817.76 g/mol
Exact Mass811.64
IUPAC Name(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
SMILESCc1ccc(OOP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr)cc1
InChIInChI=1S/C17H23Br6O5P/c1-12-6-8-13(9-7-12)25-28-29(24,26-16(20,21)14(2,3)10-18)27-17(22,23)15(4,5)11-19/h6-9H,10-11H2,1-5H3
InChIKeyQSJJQECXNRUNRX-UHFFFAOYSA-N
XLogP9.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.76
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1,3-tribromo-1-[chloro-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 19956645
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate
CID 172553590
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
CID 88822213
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916

Frequently Asked Questions

What is the IUPAC name of (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The IUPAC name of (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate (CID 139650293) is (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate.
What is the SMILES notation for (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The canonical SMILES for (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate is Cc1ccc(OOP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr)cc1.
What is the InChIKey of (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
The InChIKey is QSJJQECXNRUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br6O5P/c1-12-6-8-13(9-7-12)25-28-29(24,26-16(20,21)14(2,3)10-18)27-17(22,23)15(4,5)11-19/h6-9H,10-11H2,1-5H3.
What are the key properties of (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate?
(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate has a molecular weight of 817.76 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate is sourced from PubChem (CID 139650293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).