1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid

C5H13Br2O6P — CID 88734249

IUPAC1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid
SMILESCC(C)(CO)C(O)(Br)Br.O=P(O)(O)O
InChIInChI=1S/C5H10Br2O2.H3O4P/c1-4(2,3-8)5(6,7)9;1-5(2,3)4/h8-9H,3H2,1-2H3;(H3,1,2,3,4)
InChIKeyVXDSKJXXTKRLQS-UHFFFAOYSA-N
MW359.94 g/mol
LogP0.51
Rot. Bonds2

About 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid

1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid (PubChem CID 88734249) has the molecular formula C5H13Br2O6P and a molecular weight of 359.94 g/mol. Its IUPAC name is 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid.

Molecular Properties

Compound Name1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid
PubChem CID88734249
Molecular FormulaC5H13Br2O6P
Molecular Weight359.94 g/mol
Exact Mass357.88
IUPAC Name1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid
SMILESCC(C)(CO)C(O)(Br)Br.O=P(O)(O)O
InChIInChI=1S/C5H10Br2O2.H3O4P/c1-4(2,3-8)5(6,7)9;1-5(2,3)4/h8-9H,3H2,1-2H3;(H3,1,2,3,4)
InChIKeyVXDSKJXXTKRLQS-UHFFFAOYSA-N
XLogP0.51
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.94
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid?
The IUPAC name of 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid (CID 88734249) is 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid.
What is the SMILES notation for 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid?
The canonical SMILES for 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid is CC(C)(CO)C(O)(Br)Br.O=P(O)(O)O.
What is the InChIKey of 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid?
The InChIKey is VXDSKJXXTKRLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2.H3O4P/c1-4(2,3-8)5(6,7)9;1-5(2,3)4/h8-9H,3H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid?
1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid has a molecular weight of 359.94 g/mol, XLogP of 0.51, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-2,2-dimethylpropane-1,3-diol;phosphoric acid is sourced from PubChem (CID 88734249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).