[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate

C7H15Br2O5P — CID 88747045

IUPAC[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate
SMILESCC(CC(O)C(CBr)CBr)OP(=O)(O)O
InChIInChI=1S/C7H15Br2O5P/c1-5(14-15(11,12)13)2-7(10)6(3-8)4-9/h5-7,10H,2-4H2,1H3,(H2,11,12,13)
InChIKeyOWTFDSTUVLIJSQ-UHFFFAOYSA-N
MW369.97 g/mol
LogP1.64
Rot. Bonds7

About [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate

[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate (PubChem CID 88747045) has the molecular formula C7H15Br2O5P and a molecular weight of 369.97 g/mol. Its IUPAC name is [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate
PubChem CID88747045
Molecular FormulaC7H15Br2O5P
Molecular Weight369.97 g/mol
Exact Mass367.90
IUPAC Name[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate
SMILESCC(CC(O)C(CBr)CBr)OP(=O)(O)O
InChIInChI=1S/C7H15Br2O5P/c1-5(14-15(11,12)13)2-7(10)6(3-8)4-9/h5-7,10H,2-4H2,1H3,(H2,11,12,13)
InChIKeyOWTFDSTUVLIJSQ-UHFFFAOYSA-N
XLogP1.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.97
LogP ≤ 51.64
H-Bond Donors ≤ 53
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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Related Compounds

[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
1-ethoxypropan-2-yl dihydrogen phosphate
CID 139431125
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
2-phosphonooxypropyl 2-methylbutanoate
CID 170143581
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416
5-propyloctan-2-yl dihydrogen phosphate
CID 87908969
4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
CID 88719780
ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617
potassium;2,6-dimethylheptan-4-yl dihydrogen phosphate;hydride
CID 174996934

Frequently Asked Questions

What is the IUPAC name of [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate?
The IUPAC name of [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate (CID 88747045) is [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate?
The canonical SMILES for [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate is CC(CC(O)C(CBr)CBr)OP(=O)(O)O.
What is the InChIKey of [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate?
The InChIKey is OWTFDSTUVLIJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br2O5P/c1-5(14-15(11,12)13)2-7(10)6(3-8)4-9/h5-7,10H,2-4H2,1H3,(H2,11,12,13).
What are the key properties of [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate?
[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate has a molecular weight of 369.97 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 88747045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).