4-chlorobutan-2-yl dihydrogen phosphate

C4H10ClO4P — CID 150088716

IUPAC4-chlorobutan-2-yl dihydrogen phosphate
SMILESCC(CCCl)OP(=O)(O)O
InChIInChI=1S/C4H10ClO4P/c1-4(2-3-5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyDSTUGHHCVDDVSS-UHFFFAOYSA-N
MW188.55 g/mol
LogP1.11
Rot. Bonds4

About 4-chlorobutan-2-yl dihydrogen phosphate

4-chlorobutan-2-yl dihydrogen phosphate (PubChem CID 150088716) has the molecular formula C4H10ClO4P and a molecular weight of 188.55 g/mol. Its IUPAC name is 4-chlorobutan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name4-chlorobutan-2-yl dihydrogen phosphate
PubChem CID150088716
Molecular FormulaC4H10ClO4P
Molecular Weight188.55 g/mol
Exact Mass188.00
IUPAC Name4-chlorobutan-2-yl dihydrogen phosphate
SMILESCC(CCCl)OP(=O)(O)O
InChIInChI=1S/C4H10ClO4P/c1-4(2-3-5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyDSTUGHHCVDDVSS-UHFFFAOYSA-N
XLogP1.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.55
LogP ≤ 51.11
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
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potassium;hydride;propan-2-yl dihydrogen phosphate
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1-ethoxypropan-2-yl dihydrogen phosphate
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1-phosphonooxyethyl dihydrogen phosphate
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ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617
4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
CID 172720576
(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
CID 87557612
2-chloroethoxymethyl(propan-2-yloxy)phosphinic acid
CID 141232807
1,3-diaminourea;propan-2-yl dihydrogen phosphate
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magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-2-yl dihydrogen phosphate?
The IUPAC name of 4-chlorobutan-2-yl dihydrogen phosphate (CID 150088716) is 4-chlorobutan-2-yl dihydrogen phosphate.
What is the SMILES notation for 4-chlorobutan-2-yl dihydrogen phosphate?
The canonical SMILES for 4-chlorobutan-2-yl dihydrogen phosphate is CC(CCCl)OP(=O)(O)O.
What is the InChIKey of 4-chlorobutan-2-yl dihydrogen phosphate?
The InChIKey is DSTUGHHCVDDVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClO4P/c1-4(2-3-5)9-10(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8).
What are the key properties of 4-chlorobutan-2-yl dihydrogen phosphate?
4-chlorobutan-2-yl dihydrogen phosphate has a molecular weight of 188.55 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutan-2-yl dihydrogen phosphate is sourced from PubChem (CID 150088716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).