1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate

C4H13ClO8P2 — CID 175312423

IUPAC1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate
SMILESCCOCCCl.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C4H9ClO.H4O7P2/c1-2-6-4-3-5;1-8(2,3)7-9(4,5)6/h2-4H2,1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyHLZNITQLTTWJEB-UHFFFAOYSA-N
MW286.54 g/mol
LogP0.45
Rot. Bonds5

About 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate

1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate (PubChem CID 175312423) has the molecular formula C4H13ClO8P2 and a molecular weight of 286.54 g/mol. Its IUPAC name is 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate
PubChem CID175312423
Molecular FormulaC4H13ClO8P2
Molecular Weight286.54 g/mol
Exact Mass285.98
IUPAC Name1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate
SMILESCCOCCCl.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C4H9ClO.H4O7P2/c1-2-6-4-3-5;1-8(2,3)7-9(4,5)6/h2-4H2,1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyHLZNITQLTTWJEB-UHFFFAOYSA-N
XLogP0.45
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.54
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 118451812
2-[2-(2-chloroethoxy)ethoxy]ethyl dihydrogen phosphate
CID 166607850
copper;phosphono dihydrogen phosphate;phosphoric acid
CID 173436835
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
1-bromopropane;phosphono dihydrogen phosphate
CID 175963384
decane;phosphono dihydrogen phosphate
CID 157375636
1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate
CID 88760265
magnesium;copper;hydride;phosphono dihydrogen phosphate
CID 174923611
phosphono dihydrogen phosphate;tellane
CID 174550958
hafnium;phosphono dihydrogen phosphate
CID 173013366
phosphono dihydrogen phosphate;silver
CID 131872547

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate?
The IUPAC name of 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate (CID 175312423) is 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate.
What is the SMILES notation for 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate?
The canonical SMILES for 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate is CCOCCCl.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate?
The InChIKey is HLZNITQLTTWJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO.H4O7P2/c1-2-6-4-3-5;1-8(2,3)7-9(4,5)6/h2-4H2,1H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate?
1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate has a molecular weight of 286.54 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethoxyethane;phosphono dihydrogen phosphate is sourced from PubChem (CID 175312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).