4-bromohexan-3-yl dihydrogen phosphate

C6H14BrO4P — CID 57126282

IUPAC4-bromohexan-3-yl dihydrogen phosphate
SMILESCCC(Br)C(CC)OP(=O)(O)O
InChIInChI=1S/C6H14BrO4P/c1-3-5(7)6(4-2)11-12(8,9)10/h5-6H,3-4H2,1-2H3,(H2,8,9,10)
InChIKeyILXIJVGSTDZELB-UHFFFAOYSA-N
MW261.05 g/mol
LogP2.05
Rot. Bonds5

About 4-bromohexan-3-yl dihydrogen phosphate

4-bromohexan-3-yl dihydrogen phosphate (PubChem CID 57126282) has the molecular formula C6H14BrO4P and a molecular weight of 261.05 g/mol. Its IUPAC name is 4-bromohexan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name4-bromohexan-3-yl dihydrogen phosphate
PubChem CID57126282
Molecular FormulaC6H14BrO4P
Molecular Weight261.05 g/mol
Exact Mass259.98
IUPAC Name4-bromohexan-3-yl dihydrogen phosphate
SMILESCCC(Br)C(CC)OP(=O)(O)O
InChIInChI=1S/C6H14BrO4P/c1-3-5(7)6(4-2)11-12(8,9)10/h5-6H,3-4H2,1-2H3,(H2,8,9,10)
InChIKeyILXIJVGSTDZELB-UHFFFAOYSA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.05
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
3-(hydroxymethyl)octan-4-yl dihydrogen phosphate
CID 87707822
azane;6-butyldecan-5-yl dihydrogen phosphate
CID 88652298
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
tributan-2-yl phosphate
CID 11482502
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
heptan-4-yl dihydrogen phosphate
CID 18763997
4,7-dimethyldecan-5-yl dihydrogen phosphate
CID 87908960
(3S,4S)-3,4-dibromohexane
CID 98087028
copper;octan-3-yl dihydrogen phosphate
CID 174493101

Frequently Asked Questions

What is the IUPAC name of 4-bromohexan-3-yl dihydrogen phosphate?
The IUPAC name of 4-bromohexan-3-yl dihydrogen phosphate (CID 57126282) is 4-bromohexan-3-yl dihydrogen phosphate.
What is the SMILES notation for 4-bromohexan-3-yl dihydrogen phosphate?
The canonical SMILES for 4-bromohexan-3-yl dihydrogen phosphate is CCC(Br)C(CC)OP(=O)(O)O.
What is the InChIKey of 4-bromohexan-3-yl dihydrogen phosphate?
The InChIKey is ILXIJVGSTDZELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrO4P/c1-3-5(7)6(4-2)11-12(8,9)10/h5-6H,3-4H2,1-2H3,(H2,8,9,10).
What are the key properties of 4-bromohexan-3-yl dihydrogen phosphate?
4-bromohexan-3-yl dihydrogen phosphate has a molecular weight of 261.05 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromohexan-3-yl dihydrogen phosphate is sourced from PubChem (CID 57126282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).