[(2S)-1-bromopropan-2-yl] dihydrogen phosphate

C3H8BrO4P — CID 174150098

IUPAC[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
SMILESC[C@@H](CBr)OP(=O)(O)O
InChIInChI=1S/C3H8BrO4P/c1-3(2-4)8-9(5,6)7/h3H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1
InChIKeyDDHAFOGDPFWQTM-VKHMYHEASA-N
MW218.97 g/mol
LogP0.88
Rot. Bonds3

About [(2S)-1-bromopropan-2-yl] dihydrogen phosphate

[(2S)-1-bromopropan-2-yl] dihydrogen phosphate (PubChem CID 174150098) has the molecular formula C3H8BrO4P and a molecular weight of 218.97 g/mol. Its IUPAC name is [(2S)-1-bromopropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
PubChem CID174150098
Molecular FormulaC3H8BrO4P
Molecular Weight218.97 g/mol
Exact Mass217.93
IUPAC Name[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
SMILESC[C@@H](CBr)OP(=O)(O)O
InChIInChI=1S/C3H8BrO4P/c1-3(2-4)8-9(5,6)7/h3H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1
InChIKeyDDHAFOGDPFWQTM-VKHMYHEASA-N
XLogP0.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.97
LogP ≤ 50.88
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

[6-bromo-5-(bromomethyl)-4-hydroxyhexan-2-yl] dihydrogen phosphate
CID 88747045
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
1-ethoxypropan-2-yl dihydrogen phosphate
CID 139431125
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
5-propyloctan-2-yl dihydrogen phosphate
CID 87908969
ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617
(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
CID 87557612
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
2-phosphonooxypropyl 2-methylbutanoate
CID 170143581

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-bromopropan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2S)-1-bromopropan-2-yl] dihydrogen phosphate (CID 174150098) is [(2S)-1-bromopropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-1-bromopropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2S)-1-bromopropan-2-yl] dihydrogen phosphate is C[C@@H](CBr)OP(=O)(O)O.
What is the InChIKey of [(2S)-1-bromopropan-2-yl] dihydrogen phosphate?
The InChIKey is DDHAFOGDPFWQTM-VKHMYHEASA-N. The full InChI is InChI=1S/C3H8BrO4P/c1-3(2-4)8-9(5,6)7/h3H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1.
What are the key properties of [(2S)-1-bromopropan-2-yl] dihydrogen phosphate?
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate has a molecular weight of 218.97 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-bromopropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 174150098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).