1-bromobutan-2-yl dihydrogen phosphate

C4H10BrO4P — CID 146590565

IUPAC1-bromobutan-2-yl dihydrogen phosphate
SMILESCCC(CBr)OP(=O)(O)O
InChIInChI=1S/C4H10BrO4P/c1-2-4(3-5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyPJUQJNIJPSPAPE-UHFFFAOYSA-N
MW233.00 g/mol
LogP1.27
Rot. Bonds4

About 1-bromobutan-2-yl dihydrogen phosphate

1-bromobutan-2-yl dihydrogen phosphate (PubChem CID 146590565) has the molecular formula C4H10BrO4P and a molecular weight of 233.00 g/mol. Its IUPAC name is 1-bromobutan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-bromobutan-2-yl dihydrogen phosphate
PubChem CID146590565
Molecular FormulaC4H10BrO4P
Molecular Weight233.00 g/mol
Exact Mass231.95
IUPAC Name1-bromobutan-2-yl dihydrogen phosphate
SMILESCCC(CBr)OP(=O)(O)O
InChIInChI=1S/C4H10BrO4P/c1-2-4(3-5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyPJUQJNIJPSPAPE-UHFFFAOYSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.00
LogP ≤ 51.27
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

heptan-4-yl dihydrogen phosphate
CID 18763997
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
copper;octan-3-yl dihydrogen phosphate
CID 174493101
4-bromohexan-3-yl dihydrogen phosphate
CID 57126282
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
2,2-dimethylpropyl [(2R)-2-phosphonooxybutyl] carbonate
CID 177115561
azane;decan-5-yl dihydrogen phosphate
CID 88685768
potassium;2,6-dimethylheptan-4-yl dihydrogen phosphate;hydride
CID 174996934
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845

Frequently Asked Questions

What is the IUPAC name of 1-bromobutan-2-yl dihydrogen phosphate?
The IUPAC name of 1-bromobutan-2-yl dihydrogen phosphate (CID 146590565) is 1-bromobutan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-bromobutan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-bromobutan-2-yl dihydrogen phosphate is CCC(CBr)OP(=O)(O)O.
What is the InChIKey of 1-bromobutan-2-yl dihydrogen phosphate?
The InChIKey is PJUQJNIJPSPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10BrO4P/c1-2-4(3-5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8).
What are the key properties of 1-bromobutan-2-yl dihydrogen phosphate?
1-bromobutan-2-yl dihydrogen phosphate has a molecular weight of 233.00 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutan-2-yl dihydrogen phosphate is sourced from PubChem (CID 146590565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).