(2-chloro-3-phosphonooxypropyl) prop-2-enoate

C6H10ClO6P — CID 150375060

IUPAC(2-chloro-3-phosphonooxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(Cl)COP(=O)(O)O
InChIInChI=1S/C6H10ClO6P/c1-2-6(8)12-3-5(7)4-13-14(9,10)11/h2,5H,1,3-4H2,(H2,9,10,11)
InChIKeyGYNCZJOZHPZHCN-UHFFFAOYSA-N
MW244.57 g/mol
LogP0.43
Rot. Bonds6

About (2-chloro-3-phosphonooxypropyl) prop-2-enoate

(2-chloro-3-phosphonooxypropyl) prop-2-enoate (PubChem CID 150375060) has the molecular formula C6H10ClO6P and a molecular weight of 244.57 g/mol. Its IUPAC name is (2-chloro-3-phosphonooxypropyl) prop-2-enoate.

Molecular Properties

Compound Name(2-chloro-3-phosphonooxypropyl) prop-2-enoate
PubChem CID150375060
Molecular FormulaC6H10ClO6P
Molecular Weight244.57 g/mol
Exact Mass243.99
IUPAC Name(2-chloro-3-phosphonooxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(Cl)COP(=O)(O)O
InChIInChI=1S/C6H10ClO6P/c1-2-6(8)12-3-5(7)4-13-14(9,10)11/h2,5H,1,3-4H2,(H2,9,10,11)
InChIKeyGYNCZJOZHPZHCN-UHFFFAOYSA-N
XLogP0.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.57
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate
CID 174926812
2-hydroxypropyl prop-2-enoate;phosphono prop-2-enoate
CID 174553510
phosphono 2-methyl-3-prop-2-enoyloxypropanoate
CID 174544812
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
2-ethenylbut-3-enyl dihydrogen phosphate
CID 90185562
2,3-dibromopropyl prop-2-enoate
CID 29728
[2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dihydrogen phosphate;hydrochloride
CID 172825770
(2-amino-4-hydroxy-5-oxohept-6-enyl) dihydrogen phosphate
CID 174471720
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
(3-chloro-4-hydroxybutyl) prop-2-enoate
CID 88836729

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-phosphonooxypropyl) prop-2-enoate?
The IUPAC name of (2-chloro-3-phosphonooxypropyl) prop-2-enoate (CID 150375060) is (2-chloro-3-phosphonooxypropyl) prop-2-enoate.
What is the SMILES notation for (2-chloro-3-phosphonooxypropyl) prop-2-enoate?
The canonical SMILES for (2-chloro-3-phosphonooxypropyl) prop-2-enoate is C=CC(=O)OCC(Cl)COP(=O)(O)O.
What is the InChIKey of (2-chloro-3-phosphonooxypropyl) prop-2-enoate?
The InChIKey is GYNCZJOZHPZHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClO6P/c1-2-6(8)12-3-5(7)4-13-14(9,10)11/h2,5H,1,3-4H2,(H2,9,10,11).
What are the key properties of (2-chloro-3-phosphonooxypropyl) prop-2-enoate?
(2-chloro-3-phosphonooxypropyl) prop-2-enoate has a molecular weight of 244.57 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-phosphonooxypropyl) prop-2-enoate is sourced from PubChem (CID 150375060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).