bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate

C14H14Br4O5 — CID 139071088

IUPACbis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate
SMILESO.OCc1cc(Br)cc(Br)c1O.OCc1cc(Br)cc(Br)c1O
InChIInChI=1S/2C7H6Br2O2.H2O/c2*8-5-1-4(3-10)7(11)6(9)2-5;/h2*1-2,10-11H,3H2;1H2
InChIKeyRFIZMJPPFCUDJF-UHFFFAOYSA-N
MW581.88 g/mol
LogP3.99
Rot. Bonds2

About bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate

bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate (PubChem CID 139071088) has the molecular formula C14H14Br4O5 and a molecular weight of 581.88 g/mol. Its IUPAC name is bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate.

Molecular Properties

Compound Namebis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate
PubChem CID139071088
Molecular FormulaC14H14Br4O5
Molecular Weight581.88 g/mol
Exact Mass577.76
IUPAC Namebis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate
SMILESO.OCc1cc(Br)cc(Br)c1O.OCc1cc(Br)cc(Br)c1O
InChIInChI=1S/2C7H6Br2O2.H2O/c2*8-5-1-4(3-10)7(11)6(9)2-5;/h2*1-2,10-11H,3H2;1H2
InChIKeyRFIZMJPPFCUDJF-UHFFFAOYSA-N
XLogP3.99
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.88
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate?
The IUPAC name of bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate (CID 139071088) is bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate.
What is the SMILES notation for bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate?
The canonical SMILES for bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate is O.OCc1cc(Br)cc(Br)c1O.OCc1cc(Br)cc(Br)c1O.
What is the InChIKey of bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate?
The InChIKey is RFIZMJPPFCUDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6Br2O2.H2O/c2*8-5-1-4(3-10)7(11)6(9)2-5;/h2*1-2,10-11H,3H2;1H2.
What are the key properties of bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate?
bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate has a molecular weight of 581.88 g/mol, XLogP of 3.99, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dibromo-6-(hydroxymethyl)phenol);hydrate is sourced from PubChem (CID 139071088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).