2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate

C2H11ClO14P4 — CID 118451812

IUPAC2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)OCCCl
InChIInChI=1S/C2H7ClO7P2.H4O7P2/c3-1-2-9-12(7,8)10-11(4,5)6;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H2,4,5,6);(H2,1,2,3)(H2,4,5,6)
InChIKeyWKLAREJGYLQCSG-UHFFFAOYSA-N
MW418.45 g/mol
LogP-0.36
Rot. Bonds7

About 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate

2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate (PubChem CID 118451812) has the molecular formula C2H11ClO14P4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
PubChem CID118451812
Molecular FormulaC2H11ClO14P4
Molecular Weight418.45 g/mol
Exact Mass417.88
IUPAC Name2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)OCCCl
InChIInChI=1S/C2H7ClO7P2.H4O7P2/c3-1-2-9-12(7,8)10-11(4,5)6;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H2,4,5,6);(H2,1,2,3)(H2,4,5,6)
InChIKeyWKLAREJGYLQCSG-UHFFFAOYSA-N
XLogP-0.36
TPSA237.58 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 22278195
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate
CID 175312423
but-3-ynyl phosphono hydrogen phosphate
CID 46236598
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-chloroethoxyphosphonamidic acid
CID 154086077
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
copper;phosphono dihydrogen phosphate;phosphoric acid
CID 173436835
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
sodium;diphosphono hydrogen phosphate;hydride;phosphono dihydrogen phosphate
CID 174910527
3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate
CID 3035525

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
The IUPAC name of 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate (CID 118451812) is 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
The canonical SMILES for 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)OCCCl.
What is the InChIKey of 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
The InChIKey is WKLAREJGYLQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7ClO7P2.H4O7P2/c3-1-2-9-12(7,8)10-11(4,5)6;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H2,4,5,6);(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate has a molecular weight of 418.45 g/mol, XLogP of -0.36, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate is sourced from PubChem (CID 118451812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).