2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid

C5H13Br2O6P — CID 71327381

IUPAC2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid
SMILESO=P(O)(O)O.OCC(CO)(CBr)CBr
InChIInChI=1S/C5H10Br2O2.H3O4P/c6-1-5(2-7,3-8)4-9;1-5(2,3)4/h8-9H,1-4H2;(H3,1,2,3,4)
InChIKeyIQNGKRQYSFEIJI-UHFFFAOYSA-N
MW359.94 g/mol
LogP-0.18
Rot. Bonds4

About 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid

2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid (PubChem CID 71327381) has the molecular formula C5H13Br2O6P and a molecular weight of 359.94 g/mol. Its IUPAC name is 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid.

Molecular Properties

Compound Name2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid
PubChem CID71327381
Molecular FormulaC5H13Br2O6P
Molecular Weight359.94 g/mol
Exact Mass357.88
IUPAC Name2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid
SMILESO=P(O)(O)O.OCC(CO)(CBr)CBr
InChIInChI=1S/C5H10Br2O2.H3O4P/c6-1-5(2-7,3-8)4-9;1-5(2,3)4/h8-9H,1-4H2;(H3,1,2,3,4)
InChIKeyIQNGKRQYSFEIJI-UHFFFAOYSA-N
XLogP-0.18
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.94
LogP ≤ 5-0.18
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 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid?
The IUPAC name of 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid (CID 71327381) is 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid.
What is the SMILES notation for 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid?
The canonical SMILES for 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid is O=P(O)(O)O.OCC(CO)(CBr)CBr.
What is the InChIKey of 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid?
The InChIKey is IQNGKRQYSFEIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2.H3O4P/c6-1-5(2-7,3-8)4-9;1-5(2,3)4/h8-9H,1-4H2;(H3,1,2,3,4).
What are the key properties of 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid?
2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid has a molecular weight of 359.94 g/mol, XLogP of -0.18, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(bromomethyl)propane-1,3-diol;phosphoric acid is sourced from PubChem (CID 71327381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).