[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate

C11H18Br4Cl3O4P — CID 88828759

IUPAC[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CCl)(CCl)C(CCl)(CC(Br)CBr)CC(Br)CBr
InChIInChI=1S/C11H18Br4Cl3O4P/c12-3-8(14)1-10(5-16,2-9(15)4-13)11(6-17,7-18)22-23(19,20)21/h8-9H,1-7H2,(H2,19,20,21)
InChIKeyOXABSFKXHBICGW-UHFFFAOYSA-N
MW671.21 g/mol
LogP5.63
Rot. Bonds12

About [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate

[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate (PubChem CID 88828759) has the molecular formula C11H18Br4Cl3O4P and a molecular weight of 671.21 g/mol. Its IUPAC name is [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate
PubChem CID88828759
Molecular FormulaC11H18Br4Cl3O4P
Molecular Weight671.21 g/mol
Exact Mass665.67
IUPAC Name[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CCl)(CCl)C(CCl)(CC(Br)CBr)CC(Br)CBr
InChIInChI=1S/C11H18Br4Cl3O4P/c12-3-8(14)1-10(5-16,2-9(15)4-13)11(6-17,7-18)22-23(19,20)21/h8-9H,1-7H2,(H2,19,20,21)
InChIKeyOXABSFKXHBICGW-UHFFFAOYSA-N
XLogP5.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.21
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate
CID 54543567
[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate
CID 129370864
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate
CID 19888764
CID 131878530
CID 131878530
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
CID 54000646
sodium 2,3-dibromopropyl hydrogen phosphate
CID 23705153
magnesium 2,3-dibromopropyl hydrogen phosphate
CID 21124047
(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate
CID 175190839
trifluoromethyl dihydrogen phosphate
CID 23129820
tris[(2R)-2,3-dibromopropyl] phosphate
CID 76964191
bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192

Frequently Asked Questions

What is the IUPAC name of [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate?
The IUPAC name of [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate (CID 88828759) is [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate?
The canonical SMILES for [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate is O=P(O)(O)OC(CCl)(CCl)C(CCl)(CC(Br)CBr)CC(Br)CBr.
What is the InChIKey of [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate?
The InChIKey is OXABSFKXHBICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br4Cl3O4P/c12-3-8(14)1-10(5-16,2-9(15)4-13)11(6-17,7-18)22-23(19,20)21/h8-9H,1-7H2,(H2,19,20,21).
What are the key properties of [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate?
[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate has a molecular weight of 671.21 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 88828759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).