(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate

C14H15Br3Cl5O4P — CID 21412984

IUPAC(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate
SMILESCC(C)(CBr)C(Cl)(Cl)OP(=O)(Oc1ccccc1)OC(Cl)(Cl)C(Cl)(Br)CBr
InChIInChI=1S/C14H15Br3Cl5O4P/c1-11(2,8-15)13(19,20)25-27(23,24-10-6-4-3-5-7-10)26-14(21,22)12(17,18)9-16/h3-7H,8-9H2,1-2H3
InChIKeySFWRXHKTEQKCKN-UHFFFAOYSA-N
MW695.22 g/mol
LogP8.62
Rot. Bonds10

About (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate

(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate (PubChem CID 21412984) has the molecular formula C14H15Br3Cl5O4P and a molecular weight of 695.22 g/mol. Its IUPAC name is (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate.

Molecular Properties

Compound Name(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate
PubChem CID21412984
Molecular FormulaC14H15Br3Cl5O4P
Molecular Weight695.22 g/mol
Exact Mass689.67
IUPAC Name(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate
SMILESCC(C)(CBr)C(Cl)(Cl)OP(=O)(Oc1ccccc1)OC(Cl)(Cl)C(Cl)(Br)CBr
InChIInChI=1S/C14H15Br3Cl5O4P/c1-11(2,8-15)13(19,20)25-27(23,24-10-6-4-3-5-7-10)26-14(21,22)12(17,18)9-16/h3-7H,8-9H2,1-2H3
InChIKeySFWRXHKTEQKCKN-UHFFFAOYSA-N
XLogP8.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.22
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylbutan-2-yl) phenyl phosphate
CID 174786523
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
CID 88822213
2-methylpropane;triphenyl phosphate
CID 91193965
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
[chloromethyl(methyl)phosphoryl]oxybenzene
CID 71410923
tert-butyl diethylamino phenyl phosphate
CID 151235255
chloro diphenyl phosphate;hydrate
CID 70610879
phenyl bis(3,5,5-trimethylhexyl) phosphate
CID 18412862
phenyl bis(3,3,5-trimethylhexyl) phosphate
CID 139886314

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate?
The IUPAC name of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate (CID 21412984) is (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate.
What is the SMILES notation for (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate?
The canonical SMILES for (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate is CC(C)(CBr)C(Cl)(Cl)OP(=O)(Oc1ccccc1)OC(Cl)(Cl)C(Cl)(Br)CBr.
What is the InChIKey of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate?
The InChIKey is SFWRXHKTEQKCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br3Cl5O4P/c1-11(2,8-15)13(19,20)25-27(23,24-10-6-4-3-5-7-10)26-14(21,22)12(17,18)9-16/h3-7H,8-9H2,1-2H3.
What are the key properties of (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate?
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate has a molecular weight of 695.22 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate is sourced from PubChem (CID 21412984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).