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

C7H15Br2O5P — CID 88747046

IUPAC[1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate
SMILESCC(O)CCC(CBr)(CBr)OP(=O)(O)O
InChIInChI=1S/C7H15Br2O5P/c1-6(10)2-3-7(4-8,5-9)14-15(11,12)13/h6,10H,2-5H2,1H3,(H2,11,12,13)
InChIKeyWBTSMTOREOHGDF-UHFFFAOYSA-N
MW369.97 g/mol
LogP1.79
Rot. Bonds7

About [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate

[1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate (PubChem CID 88747046) has the molecular formula C7H15Br2O5P and a molecular weight of 369.97 g/mol. Its IUPAC name is [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate
PubChem CID88747046
Molecular FormulaC7H15Br2O5P
Molecular Weight369.97 g/mol
Exact Mass367.90
IUPAC Name[1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate
SMILESCC(O)CCC(CBr)(CBr)OP(=O)(O)O
InChIInChI=1S/C7H15Br2O5P/c1-6(10)2-3-7(4-8,5-9)14-15(11,12)13/h6,10H,2-5H2,1H3,(H2,11,12,13)
InChIKeyWBTSMTOREOHGDF-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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

(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
ethane;hexane-2,5-diol
CID 143963822
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
hydroxy dihydrogen phosphate;propane-1,2-diol
CID 174923679
5-ethyl-7-methoxy-5-methylheptan-2-ol
CID 123828259
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate
CID 59659527
[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate
CID 54543567
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid
CID 101034790
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981

Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate (CID 88747046) is [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate is CC(O)CCC(CBr)(CBr)OP(=O)(O)O.
What is the InChIKey of [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate?
The InChIKey is WBTSMTOREOHGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br2O5P/c1-6(10)2-3-7(4-8,5-9)14-15(11,12)13/h6,10H,2-5H2,1H3,(H2,11,12,13).
What are the key properties of [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate?
[1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate has a molecular weight of 369.97 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 88747046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).