[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate

C9H17Cl2O5P — CID 11426764

IUPAC[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate
SMILESCCOP(=O)(OCC)[C@H](Cl)[C@H](C)OC(=O)CCl
InChIInChI=1S/C9H17Cl2O5P/c1-4-14-17(13,15-5-2)9(11)7(3)16-8(12)6-10/h7,9H,4-6H2,1-3H3/t7-,9-/m0/s1
InChIKeyJUPMQHWHPATWIF-CBAPKCEASA-N
MW307.11 g/mol
LogP2.99
Rot. Bonds8

About [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate

[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate (PubChem CID 11426764) has the molecular formula C9H17Cl2O5P and a molecular weight of 307.11 g/mol. Its IUPAC name is [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate
PubChem CID11426764
Molecular FormulaC9H17Cl2O5P
Molecular Weight307.11 g/mol
Exact Mass306.02
IUPAC Name[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate
SMILESCCOP(=O)(OCC)[C@H](Cl)[C@H](C)OC(=O)CCl
InChIInChI=1S/C9H17Cl2O5P/c1-4-14-17(13,15-5-2)9(11)7(3)16-8(12)6-10/h7,9H,4-6H2,1-3H3/t7-,9-/m0/s1
InChIKeyJUPMQHWHPATWIF-CBAPKCEASA-N
XLogP2.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-diethoxyphosphorylbutan-2-one
CID 13428109
(2,2-dichloro-1-diethoxyphosphorylethyl) acetate
CID 23418041
1-(2-ethoxyethoxy)ethyl 2-chloroacetate
CID 22156367
1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate
CID 71365069
methyl 3-diethoxyphosphorylbutanoate
CID 14418068
[(1R)-5-chloro-1-di(propan-2-yloxy)phosphorylpentyl] 2-chloroacetate
CID 53355774
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085
1-diethoxyphosphorylbutyl propanoate
CID 71393420
1,2,2-trichloroethyl 2-chloroacetate
CID 87348134
1-diethoxyphosphorylethanamine
CID 5149858
2-diethoxyphosphorylbutane
CID 2733649
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate?
The IUPAC name of [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate (CID 11426764) is [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate.
What is the SMILES notation for [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate?
The canonical SMILES for [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate is CCOP(=O)(OCC)[C@H](Cl)[C@H](C)OC(=O)CCl.
What is the InChIKey of [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate?
The InChIKey is JUPMQHWHPATWIF-CBAPKCEASA-N. The full InChI is InChI=1S/C9H17Cl2O5P/c1-4-14-17(13,15-5-2)9(11)7(3)16-8(12)6-10/h7,9H,4-6H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate?
[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate has a molecular weight of 307.11 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate is sourced from PubChem (CID 11426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).