3,4-dibromobutan-2-yl dihydrogen phosphate

C4H9Br2O4P — CID 21122934

IUPAC3,4-dibromobutan-2-yl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)C(Br)CBr
InChIInChI=1S/C4H9Br2O4P/c1-3(4(6)2-5)10-11(7,8)9/h3-4H,2H2,1H3,(H2,7,8,9)
InChIKeyBDYOJEYTXRKPOU-UHFFFAOYSA-N
MW311.89 g/mol
LogP1.64
Rot. Bonds4

About 3,4-dibromobutan-2-yl dihydrogen phosphate

3,4-dibromobutan-2-yl dihydrogen phosphate (PubChem CID 21122934) has the molecular formula C4H9Br2O4P and a molecular weight of 311.89 g/mol. Its IUPAC name is 3,4-dibromobutan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name3,4-dibromobutan-2-yl dihydrogen phosphate
PubChem CID21122934
Molecular FormulaC4H9Br2O4P
Molecular Weight311.89 g/mol
Exact Mass309.86
IUPAC Name3,4-dibromobutan-2-yl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)C(Br)CBr
InChIInChI=1S/C4H9Br2O4P/c1-3(4(6)2-5)10-11(7,8)9/h3-4H,2H2,1H3,(H2,7,8,9)
InChIKeyBDYOJEYTXRKPOU-UHFFFAOYSA-N
XLogP1.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.89
LogP ≤ 51.64
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

[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
3-butoxybutan-2-yl dihydrogen phosphate
CID 139431139
4-bromohexan-3-yl dihydrogen phosphate
CID 57126282
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
CID 175461912
[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate
CID 88747045
3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate
CID 139834676
2-amino-3-phosphonooxybutanoic acid
CID 1016
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromobutan-2-yl dihydrogen phosphate?
The IUPAC name of 3,4-dibromobutan-2-yl dihydrogen phosphate (CID 21122934) is 3,4-dibromobutan-2-yl dihydrogen phosphate.
What is the SMILES notation for 3,4-dibromobutan-2-yl dihydrogen phosphate?
The canonical SMILES for 3,4-dibromobutan-2-yl dihydrogen phosphate is CC(OP(=O)(O)O)C(Br)CBr.
What is the InChIKey of 3,4-dibromobutan-2-yl dihydrogen phosphate?
The InChIKey is BDYOJEYTXRKPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Br2O4P/c1-3(4(6)2-5)10-11(7,8)9/h3-4H,2H2,1H3,(H2,7,8,9).
What are the key properties of 3,4-dibromobutan-2-yl dihydrogen phosphate?
3,4-dibromobutan-2-yl dihydrogen phosphate has a molecular weight of 311.89 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromobutan-2-yl dihydrogen phosphate is sourced from PubChem (CID 21122934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).