(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid

C4H8ClO5P — CID 154585130

IUPAC(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
SMILESCOC(=O)C(C)(Cl)P(=O)(O)O
InChIInChI=1S/C4H8ClO5P/c1-4(5,3(6)10-2)11(7,8)9/h1-2H3,(H2,7,8,9)
InChIKeyGOJVEBJXJLNKFO-UHFFFAOYSA-N
MW202.53 g/mol
LogP0.29
Rot. Bonds2

About (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid

(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid (PubChem CID 154585130) has the molecular formula C4H8ClO5P and a molecular weight of 202.53 g/mol. Its IUPAC name is (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
PubChem CID154585130
Molecular FormulaC4H8ClO5P
Molecular Weight202.53 g/mol
Exact Mass201.98
IUPAC Name(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
SMILESCOC(=O)C(C)(Cl)P(=O)(O)O
InChIInChI=1S/C4H8ClO5P/c1-4(5,3(6)10-2)11(7,8)9/h1-2H3,(H2,7,8,9)
InChIKeyGOJVEBJXJLNKFO-UHFFFAOYSA-N
XLogP0.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.53
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-2-chloropropanoate
CID 11052670
methyl 2-chloro-2-[chloro(methoxy)phosphoryl]-2-methoxyacetate
CID 12576714
[dichloro(phosphono)methyl]-dihydroxy-methoxyphosphanium
CID 155107432
methyl 2-[[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]-2-methylpropanoate
CID 23401527
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
methane;methyl 2,2-dimethylbutanoate
CID 161256043
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
3,4-bis(methoxycarbonyl)hexan-3-ylphosphonic acid
CID 54412153
methyl 2,4,4-trichloro-2-methylbutanoate
CID 10584979

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid?
The IUPAC name of (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid (CID 154585130) is (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid.
What is the SMILES notation for (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid?
The canonical SMILES for (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid is COC(=O)C(C)(Cl)P(=O)(O)O.
What is the InChIKey of (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid?
The InChIKey is GOJVEBJXJLNKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClO5P/c1-4(5,3(6)10-2)11(7,8)9/h1-2H3,(H2,7,8,9).
What are the key properties of (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid?
(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid has a molecular weight of 202.53 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid is sourced from PubChem (CID 154585130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).