1-chloro-2-(diethoxyphosphorylmethoxy)ethane

C7H16ClO4P — CID 10014096

IUPAC1-chloro-2-(diethoxyphosphorylmethoxy)ethane
SMILESCCOP(=O)(COCCCl)OCC
InChIInChI=1S/C7H16ClO4P/c1-3-11-13(9,12-4-2)7-10-6-5-8/h3-7H2,1-2H3
InChIKeySRYMPIRBPPQDPD-UHFFFAOYSA-N
MW230.63 g/mol
LogP2.47
Rot. Bonds8

About 1-chloro-2-(diethoxyphosphorylmethoxy)ethane

1-chloro-2-(diethoxyphosphorylmethoxy)ethane (PubChem CID 10014096) has the molecular formula C7H16ClO4P and a molecular weight of 230.63 g/mol. Its IUPAC name is 1-chloro-2-(diethoxyphosphorylmethoxy)ethane.

Molecular Properties

Compound Name1-chloro-2-(diethoxyphosphorylmethoxy)ethane
PubChem CID10014096
Molecular FormulaC7H16ClO4P
Molecular Weight230.63 g/mol
Exact Mass230.05
IUPAC Name1-chloro-2-(diethoxyphosphorylmethoxy)ethane
SMILESCCOP(=O)(COCCCl)OCC
InChIInChI=1S/C7H16ClO4P/c1-3-11-13(9,12-4-2)7-10-6-5-8/h3-7H2,1-2H3
InChIKeySRYMPIRBPPQDPD-UHFFFAOYSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 52.47
H-Bond Donors ≤ 50
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

Bis(2-chloroethyl) methylphosphonate
CID 5018110
Tris(2-chloroethyl)Phosphate Dimethyl Methylphosphonate
CID 6455455
Phosphoric acid, 2-chloroethyl diethyl ester
CID 12504207
1-Chloro-2-dimethylphosphoryloxyethane
CID 22748658
Di-(2-propyl)-2-chloroethoxymethylphosphonate
CID 10587339
Phosphoric acid, 2-chloroethyl dimethyl ester
CID 10976259
1-Chloroethyl dimethyl phosphate
CID 11550133
2-Chloroethyl methyl methylphosphonate
CID 129812589
[(2S)-2-chloropropyl] diethyl phosphate
CID 134992650
1-Chloroethyl ethyl methyl phosphate
CID 134993680
Diethyl (1,1,2-trichloro-2-ethoxyethyl)phosphonate
CID 146015027
1-[2-Chloroethoxy(methoxymethyl)phosphoryl]oxy-2-fluoroethane
CID 23262912

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(diethoxyphosphorylmethoxy)ethane?
The IUPAC name of 1-chloro-2-(diethoxyphosphorylmethoxy)ethane (CID 10014096) is 1-chloro-2-(diethoxyphosphorylmethoxy)ethane.
What is the SMILES notation for 1-chloro-2-(diethoxyphosphorylmethoxy)ethane?
The canonical SMILES for 1-chloro-2-(diethoxyphosphorylmethoxy)ethane is CCOP(=O)(COCCCl)OCC.
What is the InChIKey of 1-chloro-2-(diethoxyphosphorylmethoxy)ethane?
The InChIKey is SRYMPIRBPPQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO4P/c1-3-11-13(9,12-4-2)7-10-6-5-8/h3-7H2,1-2H3.
What are the key properties of 1-chloro-2-(diethoxyphosphorylmethoxy)ethane?
1-chloro-2-(diethoxyphosphorylmethoxy)ethane has a molecular weight of 230.63 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(diethoxyphosphorylmethoxy)ethane is sourced from PubChem (CID 10014096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).