chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol

C7H16Br2ClO5P — CID 87548751

IUPACchloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol
SMILESCC(C)(C)C(Br)(Br)OP(=O)(O)Cl.OCCO
InChIInChI=1S/C5H10Br2ClO3P.C2H6O2/c1-4(2,3)5(6,7)11-12(8,9)10;3-1-2-4/h1-3H3,(H,9,10);3-4H,1-2H2
InChIKeyULJMGMDUVCWOMV-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.80
Rot. Bonds3

About chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol

chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol (PubChem CID 87548751) has the molecular formula C7H16Br2ClO5P and a molecular weight of 406.44 g/mol. Its IUPAC name is chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol.

Molecular Properties

Compound Namechloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol
PubChem CID87548751
Molecular FormulaC7H16Br2ClO5P
Molecular Weight406.44 g/mol
Exact Mass403.88
IUPAC Namechloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol
SMILESCC(C)(C)C(Br)(Br)OP(=O)(O)Cl.OCCO
InChIInChI=1S/C5H10Br2ClO3P.C2H6O2/c1-4(2,3)5(6,7)11-12(8,9)10;3-1-2-4/h1-3H3,(H,9,10);3-4H,1-2H2
InChIKeyULJMGMDUVCWOMV-UHFFFAOYSA-N
XLogP2.80
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.80
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol?
The IUPAC name of chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol (CID 87548751) is chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol.
What is the SMILES notation for chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol?
The canonical SMILES for chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol is CC(C)(C)C(Br)(Br)OP(=O)(O)Cl.OCCO.
What is the InChIKey of chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol?
The InChIKey is ULJMGMDUVCWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2ClO3P.C2H6O2/c1-4(2,3)5(6,7)11-12(8,9)10;3-1-2-4/h1-3H3,(H,9,10);3-4H,1-2H2.
What are the key properties of chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol?
chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol has a molecular weight of 406.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(1,1-dibromo-2,2-dimethylpropoxy)phosphinic acid;ethane-1,2-diol is sourced from PubChem (CID 87548751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).